1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide

C15H9ClF3N5OS2 — CID 10224726

IUPAC1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(/N=C1\SSC2=NCCN21)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C15H9ClF3N5OS2/c16-8-1-3-9(4-2-8)24-11(15(17,18)19)10(7-21-24)12(25)22-14-23-6-5-20-13(23)26-27-14/h1-4,7H,5-6H2/b22-14-
InChIKeyMBQARJUZHAIDEX-HMAPJEAMSA-N
MW431.85 g/mol
LogP4.11
Rot. Bonds2

About 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 10224726) has the molecular formula C15H9ClF3N5OS2 and a molecular weight of 431.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID10224726
Molecular FormulaC15H9ClF3N5OS2
Molecular Weight431.85 g/mol
Exact Mass430.99
IUPAC Name1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(/N=C1\SSC2=NCCN21)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C15H9ClF3N5OS2/c16-8-1-3-9(4-2-8)24-11(15(17,18)19)10(7-21-24)12(25)22-14-23-6-5-20-13(23)26-27-14/h1-4,7H,5-6H2/b22-14-
InChIKeyMBQARJUZHAIDEX-HMAPJEAMSA-N
XLogP4.11
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 2736647
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CID 163682
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CID 2736645
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CID 2810726
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CID 8078903
CID 8078903
CID 25598740
CID 25598740
CID 10203192
CID 10203192
CID 129738119
CID 129738119
CID 129738123
CID 129738123
CID 33008810
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CID 176740
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CID 176742
CID 176742

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 10224726) is 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(/N=C1\SSC2=NCCN21)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MBQARJUZHAIDEX-HMAPJEAMSA-N. The full InChI is InChI=1S/C15H9ClF3N5OS2/c16-8-1-3-9(4-2-8)24-11(15(17,18)19)10(7-21-24)12(25)22-14-23-6-5-20-13(23)26-27-14/h1-4,7H,5-6H2/b22-14-.
What are the key properties of 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 431.85 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 10224726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).