4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide

C26H25N3O3S2 — CID 5082137

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)n2C
InChIInChI=1S/C26H25N3O3S2/c1-17-15-18(2)24-23(16-17)33-26(28(24)3)27-25(30)20-10-12-21(13-11-20)34(31,32)29-14-6-8-19-7-4-5-9-22(19)29/h4-5,7,9-13,15-16H,6,8,14H2,1-3H3/b27-26-
InChIKeyPJZUCPYSXBGHRN-RQZHXJHFSA-N
MW491.64 g/mol
LogP4.74
Rot. Bonds3

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5082137) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5082137
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)n2C
InChIInChI=1S/C26H25N3O3S2/c1-17-15-18(2)24-23(16-17)33-26(28(24)3)27-25(30)20-10-12-21(13-11-20)34(31,32)29-14-6-8-19-7-4-5-9-22(19)29/h4-5,7,9-13,15-16H,6,8,14H2,1-3H3/b27-26-
InChIKeyPJZUCPYSXBGHRN-RQZHXJHFSA-N
XLogP4.74
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885515
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4564783
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885918
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3506669
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946203
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3248408
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946205
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885917
4-(benzenesulfonamido)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043630
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048133
methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3633216
methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942070

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5082137) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is Cc1cc(C)c2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)n2C.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is PJZUCPYSXBGHRN-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-17-15-18(2)24-23(16-17)33-26(28(24)3)27-25(30)20-10-12-21(13-11-20)34(31,32)29-14-6-8-19-7-4-5-9-22(19)29/h4-5,7,9-13,15-16H,6,8,14H2,1-3H3/b27-26-.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 491.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5082137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).