6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide

C30H30FN3O2S2 — CID 74374693

IUPAC6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide
SMILESCSc1ccc(C=C(C(=O)NCCCCCC(=O)Nc2nc3cc(C)ccc3s2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN3O2S2/c1-20-7-16-27-26(18-20)33-30(38-27)34-28(35)6-4-3-5-17-32-29(36)25(22-10-12-23(31)13-11-22)19-21-8-14-24(37-2)15-9-21/h7-16,18-19H,3-6,17H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeyHZTDVWJMFZRKMZ-UHFFFAOYSA-N
MW547.72 g/mol
LogP7.32
Rot. Bonds11

About 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide

6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide (PubChem CID 74374693) has the molecular formula C30H30FN3O2S2 and a molecular weight of 547.72 g/mol. Its IUPAC name is 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide
PubChem CID74374693
Molecular FormulaC30H30FN3O2S2
Molecular Weight547.72 g/mol
Exact Mass547.18
IUPAC Name6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide
SMILESCSc1ccc(C=C(C(=O)NCCCCCC(=O)Nc2nc3cc(C)ccc3s2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN3O2S2/c1-20-7-16-27-26(18-20)33-30(38-27)34-28(35)6-4-3-5-17-32-29(36)25(22-10-12-23(31)13-11-22)19-21-8-14-24(37-2)15-9-21/h7-16,18-19H,3-6,17H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeyHZTDVWJMFZRKMZ-UHFFFAOYSA-N
XLogP7.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide
CID 24963142
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]carbamoylamino]-N-hydroxyhexanamide
CID 140553182
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
CID 24963204
6-[[3-(3,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374695
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
CID 171354020
4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086909
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
CID 2355881
2-(2,4-dimethylphenyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 7615157
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide?
The IUPAC name of 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide (CID 74374693) is 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide.
What is the SMILES notation for 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide?
The canonical SMILES for 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide is CSc1ccc(C=C(C(=O)NCCCCCC(=O)Nc2nc3cc(C)ccc3s2)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide?
The InChIKey is HZTDVWJMFZRKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2S2/c1-20-7-16-27-26(18-20)33-30(38-27)34-28(35)6-4-3-5-17-32-29(36)25(22-10-12-23(31)13-11-22)19-21-8-14-24(37-2)15-9-21/h7-16,18-19H,3-6,17H2,1-2H3,(H,32,36)(H,33,34,35).
What are the key properties of 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide?
6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide has a molecular weight of 547.72 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 74374693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).