4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine

C19H16ClN3S — CID 70694971

IUPAC4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine
SMILESCc1ccc2c(c1)CC/C2=N\Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H16ClN3S/c1-12-2-8-16-14(10-12)5-9-17(16)22-23-19-21-18(11-24-19)13-3-6-15(20)7-4-13/h2-4,6-8,10-11H,5,9H2,1H3,(H,21,23)/b22-17+
InChIKeyTZEVMEXEHMOTFG-OQKWZONESA-N
MW353.88 g/mol
LogP5.53
Rot. Bonds3

About 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine (PubChem CID 70694971) has the molecular formula C19H16ClN3S and a molecular weight of 353.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine
PubChem CID70694971
Molecular FormulaC19H16ClN3S
Molecular Weight353.88 g/mol
Exact Mass353.08
IUPAC Name4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine
SMILESCc1ccc2c(c1)CC/C2=N\Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H16ClN3S/c1-12-2-8-16-14(10-12)5-9-17(16)22-23-19-21-18(11-24-19)13-3-6-15(20)7-4-13/h2-4,6-8,10-11H,5,9H2,1H3,(H,21,23)/b22-17+
InChIKeyTZEVMEXEHMOTFG-OQKWZONESA-N
XLogP5.53
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine (CID 70694971) is 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine is Cc1ccc2c(c1)CC/C2=N\Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
The InChIKey is TZEVMEXEHMOTFG-OQKWZONESA-N. The full InChI is InChI=1S/C19H16ClN3S/c1-12-2-8-16-14(10-12)5-9-17(16)22-23-19-21-18(11-24-19)13-3-6-15(20)7-4-13/h2-4,6-8,10-11H,5,9H2,1H3,(H,21,23)/b22-17+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine has a molecular weight of 353.88 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 70694971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).