3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one

C20H13ClN2O4S — CID 3136065

IUPAC3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one
SMILESCCc1sc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O4S/c1-2-17-18(11-3-5-13(21)6-4-11)22-19(28-17)15-10-12-9-14(23(25)26)7-8-16(12)27-20(15)24/h3-10H,2H2,1H3
InChIKeyQSUZCUAHLCPQCY-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.71
Rot. Bonds4

About 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one

3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one (PubChem CID 3136065) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one
PubChem CID3136065
Molecular FormulaC20H13ClN2O4S
Molecular Weight412.85 g/mol
Exact Mass412.03
IUPAC Name3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one
SMILESCCc1sc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O4S/c1-2-17-18(11-3-5-13(21)6-4-11)22-19(28-17)15-10-12-9-14(23(25)26)7-8-16(12)27-20(15)24/h3-10H,2H2,1H3
InChIKeyQSUZCUAHLCPQCY-UHFFFAOYSA-N
XLogP5.71
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 808318
3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
CID 3139702
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 2797850
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
CID 2253092
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
2-chloro-5-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-oxazole
CID 21408768
3-(4-aminophenyl)-6-chlorochromen-2-one
CID 86096561
2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710224

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one (CID 3136065) is 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one is CCc1sc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one?
The InChIKey is QSUZCUAHLCPQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c1-2-17-18(11-3-5-13(21)6-4-11)22-19(28-17)15-10-12-9-14(23(25)26)7-8-16(12)27-20(15)24/h3-10H,2H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one?
3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one has a molecular weight of 412.85 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one is sourced from PubChem (CID 3136065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).