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

C19H18ClFN2O3S2 — CID 41087476

IUPACN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-15(20)9-10-16-18(12)23(2)19(27-16)22-17(24)4-3-11-28(25,26)14-7-5-13(21)6-8-14/h5-10H,3-4,11H2,1-2H3/b22-19-
InChIKeyZSIHBRPOHBMJBN-QOCHGBHMSA-N
MW440.95 g/mol
LogP4.02
Rot. Bonds5

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

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 41087476) has the molecular formula C19H18ClFN2O3S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID41087476
Molecular FormulaC19H18ClFN2O3S2
Molecular Weight440.95 g/mol
Exact Mass440.04
IUPAC NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-15(20)9-10-16-18(12)23(2)19(27-16)22-17(24)4-3-11-28(25,26)14-7-5-13(21)6-8-14/h5-10H,3-4,11H2,1-2H3/b22-19-
InChIKeyZSIHBRPOHBMJBN-QOCHGBHMSA-N
XLogP4.02
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407391
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
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-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (CID 41087476) is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is Cc1c(Cl)ccc2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12.
What is the InChIKey of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is ZSIHBRPOHBMJBN-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S2/c1-12-15(20)9-10-16-18(12)23(2)19(27-16)22-17(24)4-3-11-28(25,26)14-7-5-13(21)6-8-14/h5-10H,3-4,11H2,1-2H3/b22-19-.
What are the key properties of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 440.95 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 41087476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).