[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate

C20H14ClF3N6O3S — CID 6383690

IUPAC[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate
SMILESCc1c(NC(=O)O/N=C(/N)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C20H14ClF3N6O3S/c1-10-17(34-18-26-16(28-30(10)18)12-2-6-13(21)7-3-12)27-19(31)33-29-15(25)11-4-8-14(9-5-11)32-20(22,23)24/h2-9H,1H3,(H2,25,29)(H,27,31)
InChIKeyNGQABKMDDPRKEE-UHFFFAOYSA-N
MW510.89 g/mol
LogP5.19
Rot. Bonds5

About [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate

[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate (PubChem CID 6383690) has the molecular formula C20H14ClF3N6O3S and a molecular weight of 510.89 g/mol. Its IUPAC name is [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate.

Molecular Properties

Compound Name[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate
PubChem CID6383690
Molecular FormulaC20H14ClF3N6O3S
Molecular Weight510.89 g/mol
Exact Mass510.05
IUPAC Name[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate
SMILESCc1c(NC(=O)O/N=C(/N)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C20H14ClF3N6O3S/c1-10-17(34-18-26-16(28-30(10)18)12-2-6-13(21)7-3-12)27-19(31)33-29-15(25)11-4-8-14(9-5-11)32-20(22,23)24/h2-9H,1H3,(H2,25,29)(H,27,31)
InChIKeyNGQABKMDDPRKEE-UHFFFAOYSA-N
XLogP5.19
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?
The IUPAC name of [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate (CID 6383690) is [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate.
What is the SMILES notation for [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?
The canonical SMILES for [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate is Cc1c(NC(=O)O/N=C(/N)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?
The InChIKey is NGQABKMDDPRKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O3S/c1-10-17(34-18-26-16(28-30(10)18)12-2-6-13(21)7-3-12)27-19(31)33-29-15(25)11-4-8-14(9-5-11)32-20(22,23)24/h2-9H,1H3,(H2,25,29)(H,27,31).
What are the key properties of [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?
[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate has a molecular weight of 510.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate is sourced from PubChem (CID 6383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).