N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide

C22H18ClN3O3S2 — CID 121043961

IUPACN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)cc1
InChIInChI=1S/C22H18ClN3O3S2/c1-14-3-10-18(11-4-14)31(28,29)25-17-8-5-15(6-9-17)21(27)24-22-26(2)19-12-7-16(23)13-20(19)30-22/h3-13,25H,1-2H3/b24-22-
InChIKeyAJBVNLVSTNMJPH-GYHWCHFESA-N
MW471.99 g/mol
LogP4.74
Rot. Bonds4

About N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121043961) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID121043961
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)cc1
InChIInChI=1S/C22H18ClN3O3S2/c1-14-3-10-18(11-4-14)31(28,29)25-17-8-5-15(6-9-17)21(27)24-22-26(2)19-12-7-16(23)13-20(19)30-22/h3-13,25H,1-2H3/b24-22-
InChIKeyAJBVNLVSTNMJPH-GYHWCHFESA-N
XLogP4.74
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044724
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044208
ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045014
4-(benzenesulfonamido)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043679
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044614
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045170
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044066
4-(benzenesulfonamido)-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043626
4-(benzenesulfonamido)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043819
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
CID 7519784
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042699
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121043961) is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)cc1.
What is the InChIKey of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is AJBVNLVSTNMJPH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-14-3-10-18(11-4-14)31(28,29)25-17-8-5-15(6-9-17)21(27)24-22-26(2)19-12-7-16(23)13-20(19)30-22/h3-13,25H,1-2H3/b24-22-.
What are the key properties of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 471.99 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).