N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide

C20H11ClN2OS3 — CID 44949720

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1sccc1-c1nc2ccccc2s1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H11ClN2OS3/c21-16-11-5-1-3-7-14(11)26-17(16)18(24)23-19-12(9-10-25-19)20-22-13-6-2-4-8-15(13)27-20/h1-10H,(H,23,24)
InChIKeyQNUVNIXPKQENDX-UHFFFAOYSA-N
MW426.98 g/mol
LogP7.15
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 44949720) has the molecular formula C20H11ClN2OS3 and a molecular weight of 426.98 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID44949720
Molecular FormulaC20H11ClN2OS3
Molecular Weight426.98 g/mol
Exact Mass425.97
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1sccc1-c1nc2ccccc2s1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H11ClN2OS3/c21-16-11-5-1-3-7-14(11)26-17(16)18(24)23-19-12(9-10-25-19)20-22-13-6-2-4-8-15(13)27-20/h1-10H,(H,23,24)
InChIKeyQNUVNIXPKQENDX-UHFFFAOYSA-N
XLogP7.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.98
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,6-difluorobenzamide
CID 44949763
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(5-chlorothiophen-2-yl)acetamide
CID 41341043
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 16952292
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-thiophen-2-ylacetamide
CID 41340366
(2R)-N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-phenoxypropanamide
CID 51696287
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 44949831
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3888323
3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 5221339
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 44949720) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1sccc1-c1nc2ccccc2s1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is QNUVNIXPKQENDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2OS3/c21-16-11-5-1-3-7-14(11)26-17(16)18(24)23-19-12(9-10-25-19)20-22-13-6-2-4-8-15(13)27-20/h1-10H,(H,23,24).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 426.98 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44949720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).