N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C17H15ClN2OS2 — CID 7942510

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H15ClN2OS2/c18-11-6-7-12-14(9-11)23-17(19-12)20-16(21)15-8-10-4-2-1-3-5-13(10)22-15/h6-9H,1-5H2,(H,19,20,21)
InChIKeyUONMJBMMLMSOKF-UHFFFAOYSA-N
MW362.91 g/mol
LogP5.53
Rot. Bonds2

About N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 7942510) has the molecular formula C17H15ClN2OS2 and a molecular weight of 362.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID7942510
Molecular FormulaC17H15ClN2OS2
Molecular Weight362.91 g/mol
Exact Mass362.03
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H15ClN2OS2/c18-11-6-7-12-14(9-11)23-17(19-12)20-16(21)15-8-10-4-2-1-3-5-13(10)22-15/h6-9H,1-5H2,(H,19,20,21)
InChIKeyUONMJBMMLMSOKF-UHFFFAOYSA-N
XLogP5.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7923635
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7921905
N-(2-amino-4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 29300465
N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112807865
N-(2-bromo-5-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81261816
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108739111

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 7942510) is N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is UONMJBMMLMSOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS2/c18-11-6-7-12-14(9-11)23-17(19-12)20-16(21)15-8-10-4-2-1-3-5-13(10)22-15/h6-9H,1-5H2,(H,19,20,21).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 362.91 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 7942510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).