[2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

C21H14F6N5O3S+ — CID 87659108

IUPAC[2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C21H13F6N5O3S/c22-20(23,24)12-3-1-2-11(6-12)8-28-19(34)30-13-4-5-14-16(7-13)32(35-18(33)21(25,26)27)17(31-14)15-9-36-10-29-15/h1-7,9-10H,8H2,(H2,28,30,34)/p+1
InChIKeyGSJYDEVMKMPXQO-UHFFFAOYSA-O
MW530.43 g/mol
LogP4.44
Rot. Bonds5

About [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

[2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87659108) has the molecular formula C21H14F6N5O3S+ and a molecular weight of 530.43 g/mol. Its IUPAC name is [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87659108
Molecular FormulaC21H14F6N5O3S+
Molecular Weight530.43 g/mol
Exact Mass530.07
IUPAC Name[2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C21H13F6N5O3S/c22-20(23,24)12-3-1-2-11(6-12)8-28-19(34)30-13-4-5-14-16(7-13)32(35-18(33)21(25,26)27)17(31-14)15-9-36-10-29-15/h1-7,9-10H,8H2,(H2,28,30,34)/p+1
InChIKeyGSJYDEVMKMPXQO-UHFFFAOYSA-O
XLogP4.44
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 69020872
1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 171931834
[6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 69018994
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-(3-amino-1H-indazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 25009850
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
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CID 47040921
1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 122133943
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69162377
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87659108) is [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1.
What is the InChIKey of [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GSJYDEVMKMPXQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13F6N5O3S/c22-20(23,24)12-3-1-2-11(6-12)8-28-19(34)30-13-4-5-14-16(7-13)32(35-18(33)21(25,26)27)17(31-14)15-9-36-10-29-15/h1-7,9-10H,8H2,(H2,28,30,34)/p+1.
What are the key properties of [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
[2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 530.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-4-yl)-6-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87659108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).