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

C25H21Cl2N3O3S2 — CID 3506669

IUPACN-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C25H21Cl2N3O3S2/c1-2-29-23-20(27)14-18(26)15-22(23)34-25(29)28-24(31)17-9-11-19(12-10-17)35(32,33)30-13-5-7-16-6-3-4-8-21(16)30/h3-4,6,8-12,14-15H,2,5,7,13H2,1H3/b28-25-
InChIKeyLITILNAWXGUINR-FVDSYPCUSA-N
MW546.50 g/mol
LogP5.91
Rot. Bonds4

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

N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 3506669) has the molecular formula C25H21Cl2N3O3S2 and a molecular weight of 546.50 g/mol. Its IUPAC name is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
PubChem CID3506669
Molecular FormulaC25H21Cl2N3O3S2
Molecular Weight546.50 g/mol
Exact Mass545.04
IUPAC NameN-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C25H21Cl2N3O3S2/c1-2-29-23-20(27)14-18(26)15-22(23)34-25(29)28-24(31)17-9-11-19(12-10-17)35(32,33)30-13-5-7-16-6-3-4-8-21(16)30/h3-4,6,8-12,14-15H,2,5,7,13H2,1H3/b28-25-
InChIKeyLITILNAWXGUINR-FVDSYPCUSA-N
XLogP5.91
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942070
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946205
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
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5082137
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4071909
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3248408
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885918
ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3583432
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388295
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3347992
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-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4564783

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 3506669) is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The canonical SMILES for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The InChIKey is LITILNAWXGUINR-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S2/c1-2-29-23-20(27)14-18(26)15-22(23)34-25(29)28-24(31)17-9-11-19(12-10-17)35(32,33)30-13-5-7-16-6-3-4-8-21(16)30/h3-4,6,8-12,14-15H,2,5,7,13H2,1H3/b28-25-.
What are the key properties of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 546.50 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 3506669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).