N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C19H17Cl2N3O3S2 — CID 5082807

IUPACN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H17Cl2N3O3S2/c1-23-16-14(20)8-9-15(21)17(16)28-19(23)22-18(25)12-4-6-13(7-5-12)29(26,27)24-10-2-3-11-24/h4-9H,2-3,10-11H2,1H3/b22-19-
InChIKeyYAEKIRJWFOXEHJ-QOCHGBHMSA-N
MW470.40 g/mol
LogP4.07
Rot. Bonds3

About N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 5082807) has the molecular formula C19H17Cl2N3O3S2 and a molecular weight of 470.40 g/mol. Its IUPAC name is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID5082807
Molecular FormulaC19H17Cl2N3O3S2
Molecular Weight470.40 g/mol
Exact Mass469.01
IUPAC NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H17Cl2N3O3S2/c1-23-16-14(20)8-9-15(21)17(16)28-19(23)22-18(25)12-4-6-13(7-5-12)29(26,27)24-10-2-3-11-24/h4-9H,2-3,10-11H2,1H3/b22-19-
InChIKeyYAEKIRJWFOXEHJ-QOCHGBHMSA-N
XLogP4.07
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3317686
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235566
4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5123141
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364141
N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2159279
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119246
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4049492

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 5082807) is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YAEKIRJWFOXEHJ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S2/c1-23-16-14(20)8-9-15(21)17(16)28-19(23)22-18(25)12-4-6-13(7-5-12)29(26,27)24-10-2-3-11-24/h4-9H,2-3,10-11H2,1H3/b22-19-.
What are the key properties of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 470.40 g/mol, XLogP of 4.07, 3 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)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5082807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).