N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C25H22ClN3O3S2 — CID 5189423

IUPACN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C25H22ClN3O3S2/c1-2-29-23-21(26)8-5-9-22(23)33-25(29)27-24(30)18-10-12-20(13-11-18)34(31,32)28-15-14-17-6-3-4-7-19(17)16-28/h3-13H,2,14-16H2,1H3/b27-25+
InChIKeyWZFBEXFVNFNOLG-IMVLJIQESA-N
MW512.06 g/mol
LogP4.86
Rot. Bonds4

About N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 5189423) has the molecular formula C25H22ClN3O3S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID5189423
Molecular FormulaC25H22ClN3O3S2
Molecular Weight512.06 g/mol
Exact Mass511.08
IUPAC NameN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C25H22ClN3O3S2/c1-2-29-23-21(26)8-5-9-22(23)33-25(29)27-24(30)18-10-12-20(13-11-18)34(31,32)28-15-14-17-6-3-4-7-19(17)16-28/h3-13H,2,14-16H2,1H3/b27-25+
InChIKeyWZFBEXFVNFNOLG-IMVLJIQESA-N
XLogP4.86
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.06
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 43946259
ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941634
ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941629
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3307078
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 3589583
methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942070
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235566
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235646
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3506669
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 42388144
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 5189423) is N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is WZFBEXFVNFNOLG-IMVLJIQESA-N. The full InChI is InChI=1S/C25H22ClN3O3S2/c1-2-29-23-21(26)8-5-9-22(23)33-25(29)27-24(30)18-10-12-20(13-11-18)34(31,32)28-15-14-17-6-3-4-7-19(17)16-28/h3-13H,2,14-16H2,1H3/b27-25+.
What are the key properties of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 512.06 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 5189423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).