(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C24H18ClN3OS2 — CID 126343872

IUPAC(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C24H18ClN3OS2/c1-14-18(12-20-22(29)21(23(26)31-20)24-27-10-11-30-24)17-4-2-3-5-19(17)28(14)13-15-6-8-16(25)9-7-15/h2-12,21,26H,13H2,1H3/b20-12-,26-23-/t21-/m1/s1
InChIKeyZMPYEPAPRRTQKZ-ADFNONFLSA-N
MW464.02 g/mol
LogP6.53
Rot. Bonds4

About (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 126343872) has the molecular formula C24H18ClN3OS2 and a molecular weight of 464.02 g/mol. Its IUPAC name is (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID126343872
Molecular FormulaC24H18ClN3OS2
Molecular Weight464.02 g/mol
Exact Mass463.06
IUPAC Name(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C24H18ClN3OS2/c1-14-18(12-20-22(29)21(23(26)31-20)24-27-10-11-30-24)17-4-2-3-5-19(17)28(14)13-15-6-8-16(25)9-7-15/h2-12,21,26H,13H2,1H3/b20-12-,26-23-/t21-/m1/s1
InChIKeyZMPYEPAPRRTQKZ-ADFNONFLSA-N
XLogP6.53
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.02
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343584
(2Z,4R)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343193
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577474
5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4016083
2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3598129
(2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124580993
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126030938
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4235148
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126113792
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126341650

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 126343872) is (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[C@H]1c1nccs1.
What is the InChIKey of (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is ZMPYEPAPRRTQKZ-ADFNONFLSA-N. The full InChI is InChI=1S/C24H18ClN3OS2/c1-14-18(12-20-22(29)21(23(26)31-20)24-27-10-11-30-24)17-4-2-3-5-19(17)28(14)13-15-6-8-16(25)9-7-15/h2-12,21,26H,13H2,1H3/b20-12-,26-23-/t21-/m1/s1.
What are the key properties of (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 464.02 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 126343872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).