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

C20H14N4O4S — CID 4050937

IUPAC2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESCc1cccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2nccs2)c1
InChIInChI=1S/C20H14N4O4S/c1-12-3-2-4-14(9-12)22-19-16(18(25)23-20-21-7-8-29-20)11-13-10-15(24(26)27)5-6-17(13)28-19/h2-11H,1H3,(H,21,23,25)/b22-19-
InChIKeyXCDIYHUAUOWGAK-QOCHGBHMSA-N
MW406.42 g/mol
LogP4.59
Rot. Bonds4

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

2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (PubChem CID 4050937) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
PubChem CID4050937
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESCc1cccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2nccs2)c1
InChIInChI=1S/C20H14N4O4S/c1-12-3-2-4-14(9-12)22-19-16(18(25)23-20-21-7-8-29-20)11-13-10-15(24(26)27)5-6-17(13)28-19/h2-11H,1H3,(H,21,23,25)/b22-19-
InChIKeyXCDIYHUAUOWGAK-QOCHGBHMSA-N
XLogP4.59
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.59
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-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4051011
N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
CID 4053248
2-(4-methylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 5085744
6-bromo-2-(3-methoxyphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367489
2-(4-chloro-3-methylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367699
2-(2-methoxyphenyl)imino-N-(3-methylphenyl)-6-nitrochromene-3-carboxamide
CID 4673012
2-(3-chlorophenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631655
2-(3-methylphenyl)imino-N-pyridin-2-ylchromene-3-carboxamide
CID 51367703
2-(4-methylsulfanylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367697
2-(2-fluoro-4-methylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367687
6-bromo-2-(3,5-dimethoxyphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367492
methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 135631643

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (CID 4050937) is 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is Cc1cccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2nccs2)c1.
What is the InChIKey of 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The InChIKey is XCDIYHUAUOWGAK-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H14N4O4S/c1-12-3-2-4-14(9-12)22-19-16(18(25)23-20-21-7-8-29-20)11-13-10-15(24(26)27)5-6-17(13)28-19/h2-11H,1H3,(H,21,23,25)/b22-19-.
What are the key properties of 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 4050937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).