[(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium

C32H34F3N8O2S+ — CID 142027082

IUPAC[(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium
SMILESCc1cc(C(F)(F)F)cc2nc(NC(=O)N(Cc3ccc(C(=O)N/C(N=[NH2+])=N/N)cc3)C3=CC(C)C(C4=CCCCC4)C=C3)sc12
InChIInChI=1S/C32H33F3N8O2S/c1-18-15-24(12-13-25(18)21-6-4-3-5-7-21)43(17-20-8-10-22(11-9-20)28(44)39-29(41-36)42-37)31(45)40-30-38-26-16-23(32(33,34)35)14-19(2)27(26)46-30/h6,8-16,18,25,36H,3-5,7,17,37H2,1-2H3,(H,38,40,45)(H,39,42,44)/p+1
InChIKeySUTCYWAWCOMJCU-UHFFFAOYSA-O
MW651.74 g/mol
LogP6.03
Rot. Bonds6

About [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium

[(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium (PubChem CID 142027082) has the molecular formula C32H34F3N8O2S+ and a molecular weight of 651.74 g/mol. Its IUPAC name is [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium.

Molecular Properties

Compound Name[(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium
PubChem CID142027082
Molecular FormulaC32H34F3N8O2S+
Molecular Weight651.74 g/mol
Exact Mass651.25
IUPAC Name[(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium
SMILESCc1cc(C(F)(F)F)cc2nc(NC(=O)N(Cc3ccc(C(=O)N/C(N=[NH2+])=N/N)cc3)C3=CC(C)C(C4=CCCCC4)C=C3)sc12
InChIInChI=1S/C32H33F3N8O2S/c1-18-15-24(12-13-25(18)21-6-4-3-5-7-21)43(17-20-8-10-22(11-9-20)28(44)39-29(41-36)42-37)31(45)40-30-38-26-16-23(32(33,34)35)14-19(2)27(26)46-30/h6,8-16,18,25,36H,3-5,7,17,37H2,1-2H3,(H,38,40,45)(H,39,42,44)/p+1
InChIKeySUTCYWAWCOMJCU-UHFFFAOYSA-O
XLogP6.03
TPSA150.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium?
The IUPAC name of [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium (CID 142027082) is [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium.
What is the SMILES notation for [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium?
The canonical SMILES for [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium is Cc1cc(C(F)(F)F)cc2nc(NC(=O)N(Cc3ccc(C(=O)N/C(N=[NH2+])=N/N)cc3)C3=CC(C)C(C4=CCCCC4)C=C3)sc12.
What is the InChIKey of [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium?
The InChIKey is SUTCYWAWCOMJCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33F3N8O2S/c1-18-15-24(12-13-25(18)21-6-4-3-5-7-21)43(17-20-8-10-22(11-9-20)28(44)39-29(41-36)42-37)31(45)40-30-38-26-16-23(32(33,34)35)14-19(2)27(26)46-30/h6,8-16,18,25,36H,3-5,7,17,37H2,1-2H3,(H,38,40,45)(H,39,42,44)/p+1.
What are the key properties of [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium?
[(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium has a molecular weight of 651.74 g/mol, XLogP of 6.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N-[4-[[[4-(cyclohexen-1-yl)-3-methylcyclohexa-1,5-dien-1-yl]-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]amino]methyl]benzoyl]carbamohydrazonoyl]iminoazanium is sourced from PubChem (CID 142027082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).