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

C22H18ClN3O4S2 — CID 121043317

IUPACN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)/N=c3\sc4cccc(Cl)c4n3C)c2)cc1
InChIInChI=1S/C22H18ClN3O4S2/c1-26-20-18(23)7-4-8-19(20)31-22(26)24-21(27)14-5-3-6-15(13-14)25-32(28,29)17-11-9-16(30-2)10-12-17/h3-13,25H,1-2H3/b24-22-
InChIKeyIYNLXGROVJEJDP-GYHWCHFESA-N
MW487.99 g/mol
LogP4.44
Rot. Bonds5

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

N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121043317) has the molecular formula C22H18ClN3O4S2 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID121043317
Molecular FormulaC22H18ClN3O4S2
Molecular Weight487.99 g/mol
Exact Mass487.04
IUPAC NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)/N=c3\sc4cccc(Cl)c4n3C)c2)cc1
InChIInChI=1S/C22H18ClN3O4S2/c1-26-20-18(23)7-4-8-19(20)31-22(26)24-21(27)14-5-3-6-15(13-14)25-32(28,29)17-11-9-16(30-2)10-12-17/h3-13,25H,1-2H3/b24-22-
InChIKeyIYNLXGROVJEJDP-GYHWCHFESA-N
XLogP4.44
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043250
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043155
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042699
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043388
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043463
methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043402
methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121043363
3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043014
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043372
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042586
methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043344

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121043317) is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2cccc(C(=O)/N=c3\sc4cccc(Cl)c4n3C)c2)cc1.
What is the InChIKey of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is IYNLXGROVJEJDP-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18ClN3O4S2/c1-26-20-18(23)7-4-8-19(20)31-22(26)24-21(27)14-5-3-6-15(13-14)25-32(28,29)17-11-9-16(30-2)10-12-17/h3-13,25H,1-2H3/b24-22-.
What are the key properties of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 487.99 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).