5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C29H31N5O2S — CID 118696329

IUPAC5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nc5ccccc5s4)cc32)c1C
InChIInChI=1S/C29H31N5O2S/c1-5-34(6-2)14-13-30-28(36)26-17(3)24(31-18(26)4)16-21-20-15-19(11-12-22(20)32-27(21)35)29-33-23-9-7-8-10-25(23)37-29/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,36)(H,32,35)/b21-16-
InChIKeyZCTQMWDOMOVDDI-PGMHBOJBSA-N
MW513.67 g/mol
LogP5.47
Rot. Bonds8

About 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 118696329) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID118696329
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nc5ccccc5s4)cc32)c1C
InChIInChI=1S/C29H31N5O2S/c1-5-34(6-2)14-13-30-28(36)26-17(3)24(31-18(26)4)16-21-20-15-19(11-12-22(20)32-27(21)35)29-33-23-9-7-8-10-25(23)37-29/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,36)(H,32,35)/b21-16-
InChIKeyZCTQMWDOMOVDDI-PGMHBOJBSA-N
XLogP5.47
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 118696329) is 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nc5ccccc5s4)cc32)c1C.
What is the InChIKey of 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is ZCTQMWDOMOVDDI-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-5-34(6-2)14-13-30-28(36)26-17(3)24(31-18(26)4)16-21-20-15-19(11-12-22(20)32-27(21)35)29-33-23-9-7-8-10-25(23)37-29/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,36)(H,32,35)/b21-16-.
What are the key properties of 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118696329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).