N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide

C19H21N3O2S2 — CID 71168829

IUPACN-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)C(C)C)cc2)c(C)c2scnc12
InChIInChI=1S/C19H21N3O2S2/c1-11(2)26(24)22-15-7-5-14(6-8-15)19(23)21-16-9-12(3)17-18(13(16)4)25-10-20-17/h5-11,22H,1-4H3,(H,21,23)
InChIKeyLORGHKQKHXQOPH-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.65
Rot. Bonds5

About N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide

N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide (PubChem CID 71168829) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide
PubChem CID71168829
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)C(C)C)cc2)c(C)c2scnc12
InChIInChI=1S/C19H21N3O2S2/c1-11(2)26(24)22-15-7-5-14(6-8-15)19(23)21-16-9-12(3)17-18(13(16)4)25-10-20-17/h5-11,22H,1-4H3,(H,21,23)
InChIKeyLORGHKQKHXQOPH-UHFFFAOYSA-N
XLogP4.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate
CID 8702098
N-(4-chloro-1,3-benzothiazol-7-yl)-2,4-dimethylbenzamide
CID 8702209
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792
N-(4-amino-2,5-dimethylphenyl)-4-propan-2-ylbenzamide
CID 103144350
N-[2,5-dimethyl-4-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide
CID 163197723
N-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]-4-methylbenzamide
CID 168581864
N-(2,3-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 977709
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
N-(1,3-benzothiazol-6-yl)-3-hydroxy-4-methylbenzamide
CID 103956522
N-(5-iodo-3-methyl-2-pyridinyl)-4-propan-2-ylbenzamide
CID 21216437
5-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 110858119
4-chloro-N-[4-[(4-chlorobenzoyl)amino]-3-methylphenyl]benzamide
CID 27042156

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide (CID 71168829) is N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)C(C)C)cc2)c(C)c2scnc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide?
The InChIKey is LORGHKQKHXQOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-11(2)26(24)22-15-7-5-14(6-8-15)19(23)21-16-9-12(3)17-18(13(16)4)25-10-20-17/h5-11,22H,1-4H3,(H,21,23).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide?
N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide has a molecular weight of 387.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide is sourced from PubChem (CID 71168829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).