N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide

C20H21ClN2O4S2 — CID 41087357

IUPACN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)/N=c2\sc3ccc(Cl)c(C)c3n2C)cc1
InChIInChI=1S/C20H21ClN2O4S2/c1-13-16(21)10-11-17-19(13)23(2)20(28-17)22-18(24)5-4-12-29(25,26)15-8-6-14(27-3)7-9-15/h6-11H,4-5,12H2,1-3H3/b22-20-
InChIKeyHPGJJIDFXUYULP-XDOYNYLZSA-N
MW452.99 g/mol
LogP3.89
Rot. Bonds6

About N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 41087357) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID41087357
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)/N=c2\sc3ccc(Cl)c(C)c3n2C)cc1
InChIInChI=1S/C20H21ClN2O4S2/c1-13-16(21)10-11-17-19(13)23(2)20(28-17)22-18(24)5-4-12-29(25,26)15-8-6-14(27-3)7-9-15/h6-11H,4-5,12H2,1-3H3/b22-20-
InChIKeyHPGJJIDFXUYULP-XDOYNYLZSA-N
XLogP3.89
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407614
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407391
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide (CID 41087357) is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide is COc1ccc(S(=O)(=O)CCCC(=O)/N=c2\sc3ccc(Cl)c(C)c3n2C)cc1.
What is the InChIKey of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is HPGJJIDFXUYULP-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-13-16(21)10-11-17-19(13)23(2)20(28-17)22-18(24)5-4-12-29(25,26)15-8-6-14(27-3)7-9-15/h6-11H,4-5,12H2,1-3H3/b22-20-.
What are the key properties of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 452.99 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 41087357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).