(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide

C18H18ClFN6OS — CID 166219275

IUPAC(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NC(c2ccc(Cl)c(F)c2)c2nn[nH]n2)s1
InChIInChI=1S/C18H18ClFN6OS/c1-18(2,3)17-21-9-11(28-17)5-7-14(27)22-15(16-23-25-26-24-16)10-4-6-12(19)13(20)8-10/h4-9,15H,1-3H3,(H,22,27)(H,23,24,25,26)/b7-5+
InChIKeyHPPARNHHTZDQBP-FNORWQNLSA-N
MW420.90 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide (PubChem CID 166219275) has the molecular formula C18H18ClFN6OS and a molecular weight of 420.90 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide
PubChem CID166219275
Molecular FormulaC18H18ClFN6OS
Molecular Weight420.90 g/mol
Exact Mass420.09
IUPAC Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NC(c2ccc(Cl)c(F)c2)c2nn[nH]n2)s1
InChIInChI=1S/C18H18ClFN6OS/c1-18(2,3)17-21-9-11(28-17)5-7-14(27)22-15(16-23-25-26-24-16)10-4-6-12(19)13(20)8-10/h4-9,15H,1-3H3,(H,22,27)(H,23,24,25,26)/b7-5+
InChIKeyHPPARNHHTZDQBP-FNORWQNLSA-N
XLogP3.67
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide (CID 166219275) is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide is CC(C)(C)c1ncc(/C=C/C(=O)NC(c2ccc(Cl)c(F)c2)c2nn[nH]n2)s1.
What is the InChIKey of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide?
The InChIKey is HPPARNHHTZDQBP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H18ClFN6OS/c1-18(2,3)17-21-9-11(28-17)5-7-14(27)22-15(16-23-25-26-24-16)10-4-6-12(19)13(20)8-10/h4-9,15H,1-3H3,(H,22,27)(H,23,24,25,26)/b7-5+.
What are the key properties of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide?
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide has a molecular weight of 420.90 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166219275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).