2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide

C21H16N4O4S — CID 4051011

IUPAC2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESCc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2nccs2)cc1C
InChIInChI=1S/C21H16N4O4S/c1-12-3-4-15(9-13(12)2)23-20-17(19(26)24-21-22-7-8-30-21)11-14-10-16(25(27)28)5-6-18(14)29-20/h3-11H,1-2H3,(H,22,24,26)/b23-20-
InChIKeyGFDSZVQBNYQADF-ATJXCDBQSA-N
MW420.45 g/mol
LogP4.90
Rot. Bonds4

About 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide

2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (PubChem CID 4051011) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
PubChem CID4051011
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESCc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2nccs2)cc1C
InChIInChI=1S/C21H16N4O4S/c1-12-3-4-15(9-13(12)2)23-20-17(19(26)24-21-22-7-8-30-21)11-14-10-16(25(27)28)5-6-18(14)29-20/h3-11H,1-2H3,(H,22,24,26)/b23-20-
InChIKeyGFDSZVQBNYQADF-ATJXCDBQSA-N
XLogP4.90
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4050937
2-(4-chloro-3-methylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367699
2-(4-methylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 5085744
2-(3,4-dimethylphenyl)imino-8-ethoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4050935
2-(4-methylsulfanylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367697
6-bromo-2-(3,5-dimethoxyphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367492
6-bromo-2-(3-methoxyphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367489
2-(4-fluoro-3-methylphenyl)imino-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367650
2-(3-chloro-4-fluorophenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631659
2-(3-fluoro-4-methoxyphenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631681
N-acetyl-2-(4-methoxyphenyl)imino-6-nitrochromene-3-carboxamide
CID 3635457
N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
CID 4053248

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (CID 4051011) is 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is Cc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2nccs2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The InChIKey is GFDSZVQBNYQADF-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-12-3-4-15(9-13(12)2)23-20-17(19(26)24-21-22-7-8-30-21)11-14-10-16(25(27)28)5-6-18(14)29-20/h3-11H,1-2H3,(H,22,24,26)/b23-20-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 4051011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).