(Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

C19H18ClF3N4OS — CID 2542081

IUPAC(Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCCCCNc1ccc(C(F)(F)F)cc1NC(=O)/C=C\c1c(Cl)nc2sccn12
InChIInChI=1S/C19H18ClF3N4OS/c1-2-3-8-24-13-5-4-12(19(21,22)23)11-14(13)25-16(28)7-6-15-17(20)26-18-27(15)9-10-29-18/h4-7,9-11,24H,2-3,8H2,1H3,(H,25,28)/b7-6-
InChIKeyQYYUBBCGNWCLSQ-SREVYHEPSA-N
MW442.89 g/mol
LogP5.93
Rot. Bonds7

About (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

(Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (PubChem CID 2542081) has the molecular formula C19H18ClF3N4OS and a molecular weight of 442.89 g/mol. Its IUPAC name is (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
PubChem CID2542081
Molecular FormulaC19H18ClF3N4OS
Molecular Weight442.89 g/mol
Exact Mass442.08
IUPAC Name(Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCCCCNc1ccc(C(F)(F)F)cc1NC(=O)/C=C\c1c(Cl)nc2sccn12
InChIInChI=1S/C19H18ClF3N4OS/c1-2-3-8-24-13-5-4-12(19(21,22)23)11-14(13)25-16(28)7-6-15-17(20)26-18-27(15)9-10-29-18/h4-7,9-11,24H,2-3,8H2,1H3,(H,25,28)/b7-6-
InChIKeyQYYUBBCGNWCLSQ-SREVYHEPSA-N
XLogP5.93
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.89
LogP ≤ 55.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (CID 2542081) is (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is CCCCNc1ccc(C(F)(F)F)cc1NC(=O)/C=C\c1c(Cl)nc2sccn12.
What is the InChIKey of (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The InChIKey is QYYUBBCGNWCLSQ-SREVYHEPSA-N. The full InChI is InChI=1S/C19H18ClF3N4OS/c1-2-3-8-24-13-5-4-12(19(21,22)23)11-14(13)25-16(28)7-6-15-17(20)26-18-27(15)9-10-29-18/h4-7,9-11,24H,2-3,8H2,1H3,(H,25,28)/b7-6-.
What are the key properties of (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
(Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide has a molecular weight of 442.89 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 2542081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).