3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one

C12H7N3O4S — CID 3123886

IUPAC3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
SMILESNc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIInChI=1S/C12H7N3O4S/c13-12-14-9(5-20-12)8-4-6-3-7(15(17)18)1-2-10(6)19-11(8)16/h1-5H,(H2,13,14)
InChIKeyPZEBBRJQMCRUQV-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.41
Rot. Bonds2

About 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one

3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one (PubChem CID 3123886) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
PubChem CID3123886
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
SMILESNc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIInChI=1S/C12H7N3O4S/c13-12-14-9(5-20-12)8-4-6-3-7(15(17)18)1-2-10(6)19-11(8)16/h1-5H,(H2,13,14)
InChIKeyPZEBBRJQMCRUQV-UHFFFAOYSA-N
XLogP2.41
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3402195
3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3653645
4-(5-nitro-1H-indol-3-yl)-1,3-thiazol-2-amine
CID 43152085
2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 21205537
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
CID 2253092
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
3-(2-amino-1,3-thiazol-4-yl)-7-(diethylamino)chromen-2-one
CID 13126342
3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3313742
3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3777909
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one (CID 3123886) is 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one is Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
The InChIKey is PZEBBRJQMCRUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c13-12-14-9(5-20-12)8-4-6-3-7(15(17)18)1-2-10(6)19-11(8)16/h1-5H,(H2,13,14).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one has a molecular weight of 289.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one is sourced from PubChem (CID 3123886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).