4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

C27H27N3O6S3 — CID 4133680

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C27H27N3O6S3/c1-36-17-16-29-24-14-13-22(38(2,32)33)18-25(24)37-27(29)28-26(31)20-9-11-21(12-10-20)39(34,35)30-15-5-7-19-6-3-4-8-23(19)30/h3-4,6,8-14,18H,5,7,15-17H2,1-2H3/b28-27+
InChIKeyLCADPBIUWURBPW-BYYHNAKLSA-N
MW585.73 g/mol
LogP3.64
Rot. Bonds7

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4133680) has the molecular formula C27H27N3O6S3 and a molecular weight of 585.73 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4133680
Molecular FormulaC27H27N3O6S3
Molecular Weight585.73 g/mol
Exact Mass585.11
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C27H27N3O6S3/c1-36-17-16-29-24-14-13-22(38(2,32)33)18-25(24)37-27(29)28-26(31)20-9-11-21(12-10-20)39(34,35)30-15-5-7-19-6-3-4-8-23(19)30/h3-4,6,8-14,18H,5,7,15-17H2,1-2H3/b28-27+
InChIKeyLCADPBIUWURBPW-BYYHNAKLSA-N
XLogP3.64
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 4133680) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is LCADPBIUWURBPW-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H27N3O6S3/c1-36-17-16-29-24-14-13-22(38(2,32)33)18-25(24)37-27(29)28-26(31)20-9-11-21(12-10-20)39(34,35)30-15-5-7-19-6-3-4-8-23(19)30/h3-4,6,8-14,18H,5,7,15-17H2,1-2H3/b28-27+.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 585.73 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4133680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).