N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C16H16N2O3S3 — CID 7247575

IUPACN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCCCn1/c(=N/C(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H16N2O3S3/c1-3-8-18-12-7-6-11(24(2,20)21)10-14(12)23-16(18)17-15(19)13-5-4-9-22-13/h4-7,9-10H,3,8H2,1-2H3/b17-16-
InChIKeyKPKKFMXZDCTJKK-MSUUIHNZSA-N
MW380.52 g/mol
LogP3.32
Rot. Bonds4

About N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 7247575) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID7247575
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC NameN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCCCn1/c(=N/C(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H16N2O3S3/c1-3-8-18-12-7-6-11(24(2,20)21)10-14(12)23-16(18)17-15(19)13-5-4-9-22-13/h4-7,9-10H,3,8H2,1-2H3/b17-16-
InChIKeyKPKKFMXZDCTJKK-MSUUIHNZSA-N
XLogP3.32
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 7247575) is N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is CCCn1/c(=N/C(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is KPKKFMXZDCTJKK-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c1-3-8-18-12-7-6-11(24(2,20)21)10-14(12)23-16(18)17-15(19)13-5-4-9-22-13/h4-7,9-10H,3,8H2,1-2H3/b17-16-.
What are the key properties of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 7247575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).