(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole

C53H56N8O5S2 — CID 143775435

IUPAC(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole
SMILESC/C=C\C1=C(C=C(C)C)/C(=C/c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)C(=O)N1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.Cc1nccs1
InChIInChI=1S/C25H19N3O3S.C24H32N4O2.C4H5NS/c1-13-20(26-14(2)22(13)25(30)31)11-18-17-10-16(8-9-19(17)27-23(18)29)21-12-32-24(28-21)15-6-4-3-5-7-15;1-7-8-20-18(13-15(2)3)19(23(29)26-20)14-21-16(4)22(17(5)25-21)24(30)28-11-9-27(6)10-12-28;1-4-5-2-3-6-4/h3-12,26H,1-2H3,(H,27,29)(H,30,31);7-8,13-14,25H,9-12H2,1-6H3,(H,26,29);2-3H,1H3/b18-11-;8-7-,19-14-;
InChIKeyGSYYDSRPTKXGNM-ABVWONKYSA-N
MW949.22 g/mol
LogP10.39
Rot. Bonds8

About (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole (PubChem CID 143775435) has the molecular formula C53H56N8O5S2 and a molecular weight of 949.22 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole
PubChem CID143775435
Molecular FormulaC53H56N8O5S2
Molecular Weight949.22 g/mol
Exact Mass948.38
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole
SMILESC/C=C\C1=C(C=C(C)C)/C(=C/c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)C(=O)N1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.Cc1nccs1
InChIInChI=1S/C25H19N3O3S.C24H32N4O2.C4H5NS/c1-13-20(26-14(2)22(13)25(30)31)11-18-17-10-16(8-9-19(17)27-23(18)29)21-12-32-24(28-21)15-6-4-3-5-7-15;1-7-8-20-18(13-15(2)3)19(23(29)26-20)14-21-16(4)22(17(5)25-21)24(30)28-11-9-27(6)10-12-28;1-4-5-2-3-6-4/h3-12,26H,1-2H3,(H,27,29)(H,30,31);7-8,13-14,25H,9-12H2,1-6H3,(H,26,29);2-3H,1H3/b18-11-;8-7-,19-14-;
InChIKeyGSYYDSRPTKXGNM-ABVWONKYSA-N
XLogP10.39
TPSA176.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.22
LogP ≤ 510.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 85472329
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 90452904
3-[3-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid
CID 90455005
3-Methylindolyl precursor of nosiheptide
CID 91825678
3,4-Dimethylindolyl precursor of nosiheptide
CID 91825679
Lactocillin
CID 102335933
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride
CID 127036531
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 90453000
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 25225150
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one
CID 25225152
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 25225332
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 25225333

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole (CID 143775435) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole is C/C=C\C1=C(C=C(C)C)/C(=C/c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)C(=O)N1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.Cc1nccs1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole?
The InChIKey is GSYYDSRPTKXGNM-ABVWONKYSA-N. The full InChI is InChI=1S/C25H19N3O3S.C24H32N4O2.C4H5NS/c1-13-20(26-14(2)22(13)25(30)31)11-18-17-10-16(8-9-19(17)27-23(18)29)21-12-32-24(28-21)15-6-4-3-5-7-15;1-7-8-20-18(13-15(2)3)19(23(29)26-20)14-21-16(4)22(17(5)25-21)24(30)28-11-9-27(6)10-12-28;1-4-5-2-3-6-4/h3-12,26H,1-2H3,(H,27,29)(H,30,31);7-8,13-14,25H,9-12H2,1-6H3,(H,26,29);2-3H,1H3/b18-11-;8-7-,19-14-;.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole?
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole has a molecular weight of 949.22 g/mol, XLogP of 10.39, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methylprop-1-enyl)-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-one;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-methyl-1,3-thiazole is sourced from PubChem (CID 143775435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).