4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine

C19H16ClN3S — CID 70686615

IUPAC4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine
SMILESCc1ccc2c(c1)/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)CC2
InChIInChI=1S/C19H16ClN3S/c1-12-2-3-13-6-9-17(16(13)10-12)22-23-19-21-18(11-24-19)14-4-7-15(20)8-5-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,23)/b22-17+
InChIKeyODDYODBEMRIROT-OQKWZONESA-N
MW353.88 g/mol
LogP5.53
Rot. Bonds3

About 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine (PubChem CID 70686615) has the molecular formula C19H16ClN3S and a molecular weight of 353.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine
PubChem CID70686615
Molecular FormulaC19H16ClN3S
Molecular Weight353.88 g/mol
Exact Mass353.08
IUPAC Name4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine
SMILESCc1ccc2c(c1)/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)CC2
InChIInChI=1S/C19H16ClN3S/c1-12-2-3-13-6-9-17(16(13)10-12)22-23-19-21-18(11-24-19)14-4-7-15(20)8-5-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,23)/b22-17+
InChIKeyODDYODBEMRIROT-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)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine (CID 70686615) is 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine is Cc1ccc2c(c1)/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
The InChIKey is ODDYODBEMRIROT-OQKWZONESA-N. The full InChI is InChI=1S/C19H16ClN3S/c1-12-2-3-13-6-9-17(16(13)10-12)22-23-19-21-18(11-24-19)14-4-7-15(20)8-5-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,23)/b22-17+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-(6-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)-(6-methyl-2,3-dihydroinden-1-ylidene)amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 70686615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).