N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide

C22H19ClN2O3S3 — CID 18580121

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESCc1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C22H19ClN2O3S3/c1-13-14(2)29-22(20(13)21-24-17-5-3-4-6-18(17)30-21)25-19(26)11-12-31(27,28)16-9-7-15(23)8-10-16/h3-10H,11-12H2,1-2H3,(H,25,26)
InChIKeyVSPGSURMAVADEV-UHFFFAOYSA-N
MW491.06 g/mol
LogP6.10
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide (PubChem CID 18580121) has the molecular formula C22H19ClN2O3S3 and a molecular weight of 491.06 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
PubChem CID18580121
Molecular FormulaC22H19ClN2O3S3
Molecular Weight491.06 g/mol
Exact Mass490.02
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESCc1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C22H19ClN2O3S3/c1-13-14(2)29-22(20(13)21-24-17-5-3-4-6-18(17)30-21)25-19(26)11-12-31(27,28)16-9-7-15(23)8-10-16/h3-10H,11-12H2,1-2H3,(H,25,26)
InChIKeyVSPGSURMAVADEV-UHFFFAOYSA-N
XLogP6.10
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 44994765
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874661
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,4-dichlorobenzamide
CID 16874469
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
CID 16874537
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586047
3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
CID 43947227
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980620
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide
CID 16874519
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874660
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 16874500

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide (CID 18580121) is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide is Cc1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
The InChIKey is VSPGSURMAVADEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S3/c1-13-14(2)29-22(20(13)21-24-17-5-3-4-6-18(17)30-21)25-19(26)11-12-31(27,28)16-9-7-15(23)8-10-16/h3-10H,11-12H2,1-2H3,(H,25,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide has a molecular weight of 491.06 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide is sourced from PubChem (CID 18580121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).