(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate

C16H12N2O6S — CID 174985486

IUPAC(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
SMILESCc1nc(COC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc1C
InChIInChI=1S/C16H12N2O6S/c1-8-9(2)25-14(17-8)7-23-15(19)12-6-10-5-11(18(21)22)3-4-13(10)24-16(12)20/h3-6H,7H2,1-2H3
InChIKeyZFMPIALEBQKXNX-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.13
Rot. Bonds4

About (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate

(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate (PubChem CID 174985486) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
PubChem CID174985486
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
SMILESCc1nc(COC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc1C
InChIInChI=1S/C16H12N2O6S/c1-8-9(2)25-14(17-8)7-23-15(19)12-6-10-5-11(18(21)22)3-4-13(10)24-16(12)20/h3-6H,7H2,1-2H3
InChIKeyZFMPIALEBQKXNX-UHFFFAOYSA-N
XLogP3.13
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate?
The IUPAC name of (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate (CID 174985486) is (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate?
The canonical SMILES for (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate is Cc1nc(COC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc1C.
What is the InChIKey of (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate?
The InChIKey is ZFMPIALEBQKXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-8-9(2)25-14(17-8)7-23-15(19)12-6-10-5-11(18(21)22)3-4-13(10)24-16(12)20/h3-6H,7H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate?
(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 174985486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).