N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide

C20H20ClN3O3S2 — CID 41364141

IUPACN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(C)c12
InChIInChI=1S/C20H20ClN3O3S2/c1-12-4-11-16(21)18-17(12)23(2)20(28-18)22-19(25)13-5-9-15(10-6-13)29(26,27)24(3)14-7-8-14/h4-6,9-11,14H,7-8H2,1-3H3/b22-20-
InChIKeyXJFSEZYNOSSLMT-XDOYNYLZSA-N
MW449.99 g/mol
LogP3.73
Rot. Bonds4

About N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide (PubChem CID 41364141) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
PubChem CID41364141
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(C)c12
InChIInChI=1S/C20H20ClN3O3S2/c1-12-4-11-16(21)18-17(12)23(2)20(28-18)22-19(25)13-5-9-15(10-6-13)29(26,27)24(3)14-7-8-14/h4-6,9-11,14H,7-8H2,1-3H3/b22-20-
InChIKeyXJFSEZYNOSSLMT-XDOYNYLZSA-N
XLogP3.73
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364257
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079934
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3317686
N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 43947397
4-[cyclopentyl(methyl)sulfamoyl]-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43947402
4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4609685
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5123141
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5082807
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4656838

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide?
The IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide (CID 41364141) is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide?
The canonical SMILES for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide is Cc1ccc(Cl)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(C)c12.
What is the InChIKey of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide?
The InChIKey is XJFSEZYNOSSLMT-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-12-4-11-16(21)18-17(12)23(2)20(28-18)22-19(25)13-5-9-15(10-6-13)29(26,27)24(3)14-7-8-14/h4-6,9-11,14H,7-8H2,1-3H3/b22-20-.
What are the key properties of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide?
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide has a molecular weight of 449.99 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 41364141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).