7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide

C14H9ClN2O2S — CID 20896537

IUPAC7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide
SMILESO=C(Nc1nccs1)C1=Cc2cc(Cl)ccc2OC=C1
InChIInChI=1S/C14H9ClN2O2S/c15-11-1-2-12-10(8-11)7-9(3-5-19-12)13(18)17-14-16-4-6-20-14/h1-8H,(H,16,17,18)
InChIKeyXMDUBMLFSKXOGS-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.72
Rot. Bonds2

About 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide

7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide (PubChem CID 20896537) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide
PubChem CID20896537
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide
SMILESO=C(Nc1nccs1)C1=Cc2cc(Cl)ccc2OC=C1
InChIInChI=1S/C14H9ClN2O2S/c15-11-1-2-12-10(8-11)7-9(3-5-19-12)13(18)17-14-16-4-6-20-14/h1-8H,(H,16,17,18)
InChIKeyXMDUBMLFSKXOGS-UHFFFAOYSA-N
XLogP3.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2E)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 824523
N-Thiazol-2-yl-4-o-tolyloxy-butyramide
CID 655321
[2-[(E)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]phenyl] acetate
CID 145965941
5-chloro-2-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 1124061
(2Z)-6-chloro-2-[(4-fluorophenyl)imino]-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 4102510
6-chloro-4-hydroxy-2-oxo-N-1,3-thiazol-2-yl-2H-chromene-3-carboxamide
CID 54677845
(2E,5Z)-5-[(2-methoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 136217541
4-(4-chlorophenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 1565112
2H-1-Benzopyran-3-carboxamide, 2-imino-N-(2-thiazolyl)-
CID 397084
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 710750

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide (CID 20896537) is 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide is O=C(Nc1nccs1)C1=Cc2cc(Cl)ccc2OC=C1.
What is the InChIKey of 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide?
The InChIKey is XMDUBMLFSKXOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-11-1-2-12-10(8-11)7-9(3-5-19-12)13(18)17-14-16-4-6-20-14/h1-8H,(H,16,17,18).
What are the key properties of 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide?
7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide has a molecular weight of 304.76 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(1,3-thiazol-2-yl)-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).