2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide

C18H18ClN3O4S3 — CID 3978935

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C18H18ClN3O4S3/c1-22(2)29(24,25)12-5-6-15(26-3)13(9-12)20-17(23)10-27-18-21-14-8-11(19)4-7-16(14)28-18/h4-9H,10H2,1-3H3,(H,20,23)
InChIKeyVRFNRPVCLPNKQC-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.94
Rot. Bonds7

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide (PubChem CID 3978935) has the molecular formula C18H18ClN3O4S3 and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
PubChem CID3978935
Molecular FormulaC18H18ClN3O4S3
Molecular Weight472.01 g/mol
Exact Mass471.01
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C18H18ClN3O4S3/c1-22(2)29(24,25)12-5-6-15(26-3)13(9-12)20-17(23)10-27-18-21-14-8-11(19)4-7-16(14)28-18/h4-9H,10H2,1-3H3,(H,20,23)
InChIKeyVRFNRPVCLPNKQC-UHFFFAOYSA-N
XLogP3.94
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 3884112
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
CID 16550836
2-(2,6-dichlorophenyl)sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 18777757
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-quinolin-2-ylsulfanylacetamide
CID 17421537
N-(5-chloro-2-methoxyphenyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100658824
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2542629
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
CID 5005103
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24524493

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide (CID 3978935) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide?
The InChIKey is VRFNRPVCLPNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S3/c1-22(2)29(24,25)12-5-6-15(26-3)13(9-12)20-17(23)10-27-18-21-14-8-11(19)4-7-16(14)28-18/h4-9H,10H2,1-3H3,(H,20,23).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide has a molecular weight of 472.01 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide is sourced from PubChem (CID 3978935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).