CID 145482532

C14H7BClFN2OS — CID 145482532

IUPAC—
SMILES[B]NC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C14H7BClFN2OS/c15-19-14(20)7-1-3-12-10(5-7)18-13(16)9-6-8(17)2-4-11(9)21-12/h1-6H,(H,19,20)
InChIKeyRXQXYAOIUNJBEQ-UHFFFAOYSA-N
MW316.55 g/mol
LogP3.42
Rot. Bonds1

About CID 145482532

CID 145482532 (PubChem CID 145482532) has the molecular formula C14H7BClFN2OS and a molecular weight of 316.55 g/mol.

Molecular Properties

Compound NameCID 145482532
PubChem CID145482532
Molecular FormulaC14H7BClFN2OS
Molecular Weight316.55 g/mol
Exact Mass316.00
IUPAC Name—
SMILES[B]NC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C14H7BClFN2OS/c15-19-14(20)7-1-3-12-10(5-7)18-13(16)9-6-8(17)2-4-11(9)21-12/h1-6H,(H,19,20)
InChIKeyRXQXYAOIUNJBEQ-UHFFFAOYSA-N
XLogP3.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641242
(E)-11-Chloro-N-(2-fluoroethyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641243
(E)-11-Chloro-N-(3,3,3-trifluoropropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641351
(E)-11-Chloro-N-(4,4-difluorocyclohexyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641352
6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42641354
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
(E)-N-Butyl-11-chloro-3-fluorodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641357
6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641469
6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871826
6-(3-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871960
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 58872030
6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872087

Frequently Asked Questions

What is the IUPAC name of CID 145482532?
The IUPAC name of CID 145482532 (CID 145482532) is not available.
What is the SMILES notation for CID 145482532?
The canonical SMILES for CID 145482532 is [B]NC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2.
What is the InChIKey of CID 145482532?
The InChIKey is RXQXYAOIUNJBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BClFN2OS/c15-19-14(20)7-1-3-12-10(5-7)18-13(16)9-6-8(17)2-4-11(9)21-12/h1-6H,(H,19,20).
What are the key properties of CID 145482532?
CID 145482532 has a molecular weight of 316.55 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145482532 is sourced from PubChem (CID 145482532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).