4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one

C21H15N3O5S — CID 137068664

IUPAC4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESCC1=Nc2ccccc2C1=Cc1sc(=O)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C21H15N3O5S/c1-12-16(15-4-2-3-5-17(15)22-12)10-19-20(26)23(21(27)30-19)11-18(25)13-6-8-14(9-7-13)24(28)29/h2-10,26H,11H2,1H3
InChIKeyGUSTVDOKEKNCCW-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.05
Rot. Bonds5

About 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one

4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one (PubChem CID 137068664) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
PubChem CID137068664
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESCC1=Nc2ccccc2C1=Cc1sc(=O)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C21H15N3O5S/c1-12-16(15-4-2-3-5-17(15)22-12)10-19-20(26)23(21(27)30-19)11-18(25)13-6-8-14(9-7-13)24(28)29/h2-10,26H,11H2,1H3
InChIKeyGUSTVDOKEKNCCW-UHFFFAOYSA-N
XLogP4.05
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-phenacyl-1,3-thiazol-2-one
CID 137117414
2-[4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-oxo-1,3-thiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 1229232
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 137168006
N-(2,4-difluorophenyl)-2-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-oxo-1,3-thiazol-3-yl]acetamide
CID 135717380
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
CID 2355825
5-[(2-methylindol-3-ylidene)methyl]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-ol
CID 137152093
ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetate
CID 135440828
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 137268672
4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
CID 135718225
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one (CID 137068664) is 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one is CC1=Nc2ccccc2C1=Cc1sc(=O)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
The InChIKey is GUSTVDOKEKNCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-12-16(15-4-2-3-5-17(15)22-12)10-19-20(26)23(21(27)30-19)11-18(25)13-6-8-14(9-7-13)24(28)29/h2-10,26H,11H2,1H3.
What are the key properties of 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one has a molecular weight of 421.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 137068664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).