N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide

C18H16Cl2N2O3S2 — CID 40951683

IUPACN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3c(Cl)ccc(Cl)c3n2C)cc1
InChIInChI=1S/C18H16Cl2N2O3S2/c1-11-3-5-12(6-4-11)27(24,25)10-9-15(23)21-18-22(2)16-13(19)7-8-14(20)17(16)26-18/h3-8H,9-10H2,1-2H3/b21-18-
InChIKeyJGXBSOSFKQCVQR-UZYVYHOESA-N
MW443.38 g/mol
LogP4.15
Rot. Bonds4

About N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 40951683) has the molecular formula C18H16Cl2N2O3S2 and a molecular weight of 443.38 g/mol. Its IUPAC name is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID40951683
Molecular FormulaC18H16Cl2N2O3S2
Molecular Weight443.38 g/mol
Exact Mass442.00
IUPAC NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3c(Cl)ccc(Cl)c3n2C)cc1
InChIInChI=1S/C18H16Cl2N2O3S2/c1-11-3-5-12(6-4-11)27(24,25)10-9-15(23)21-18-22(2)16-13(19)7-8-14(20)17(16)26-18/h3-8H,9-10H2,1-2H3/b21-18-
InChIKeyJGXBSOSFKQCVQR-UZYVYHOESA-N
XLogP4.15
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079
3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42523835
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519891
3-(benzenesulfonyl)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387871
3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42387914
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
CID 7544102
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide (CID 40951683) is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3c(Cl)ccc(Cl)c3n2C)cc1.
What is the InChIKey of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is JGXBSOSFKQCVQR-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S2/c1-11-3-5-12(6-4-11)27(24,25)10-9-15(23)21-18-22(2)16-13(19)7-8-14(20)17(16)26-18/h3-8H,9-10H2,1-2H3/b21-18-.
What are the key properties of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 443.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 40951683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).