3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile

C19H8ClN3O5S — CID 133424634

IUPAC3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1Oc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C19H8ClN3O5S/c20-18-15(9-21)19(29-22-18)27-12-5-6-13-14(8-17(24)28-16(13)7-12)10-1-3-11(4-2-10)23(25)26/h1-8H
InChIKeyLYJZHQKFKOCKRJ-UHFFFAOYSA-N
MW425.81 g/mol
LogP5.14
Rot. Bonds4

About 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile

3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile (PubChem CID 133424634) has the molecular formula C19H8ClN3O5S and a molecular weight of 425.81 g/mol. Its IUPAC name is 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile
PubChem CID133424634
Molecular FormulaC19H8ClN3O5S
Molecular Weight425.81 g/mol
Exact Mass424.99
IUPAC Name3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1Oc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C19H8ClN3O5S/c20-18-15(9-21)19(29-22-18)27-12-5-6-13-14(8-17(24)28-16(13)7-12)10-1-3-11(4-2-10)23(25)26/h1-8H
InChIKeyLYJZHQKFKOCKRJ-UHFFFAOYSA-N
XLogP5.14
TPSA119.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 55.14
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'}

Analyze 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile (CID 133424634) is 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1Oc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1.
What is the InChIKey of 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile?
The InChIKey is LYJZHQKFKOCKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClN3O5S/c20-18-15(9-21)19(29-22-18)27-12-5-6-13-14(8-17(24)28-16(13)7-12)10-1-3-11(4-2-10)23(25)26/h1-8H.
What are the key properties of 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile has a molecular weight of 425.81 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133424634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).