3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C20H15ClN4O2S — CID 123131600

IUPAC3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1N
InChIInChI=1S/C20H15ClN4O2S/c1-11(14-7-6-13(21)9-16(14)22)24-25-20-23-17(10-28-20)15-8-12-4-2-3-5-18(12)27-19(15)26/h2-10H,22H2,1H3,(H,23,25)/b24-11+
InChIKeyAESXMHPHSMREAI-BHGWPJFGSA-N
MW410.89 g/mol
LogP4.99
Rot. Bonds4

About 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 123131600) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID123131600
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1N
InChIInChI=1S/C20H15ClN4O2S/c1-11(14-7-6-13(21)9-16(14)22)24-25-20-23-17(10-28-20)15-8-12-4-2-3-5-18(12)27-19(15)26/h2-10H,22H2,1H3,(H,23,25)/b24-11+
InChIKeyAESXMHPHSMREAI-BHGWPJFGSA-N
XLogP4.99
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 123131600) is 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1N.
What is the InChIKey of 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is AESXMHPHSMREAI-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-11(14-7-6-13(21)9-16(14)22)24-25-20-23-17(10-28-20)15-8-12-4-2-3-5-18(12)27-19(15)26/h2-10H,22H2,1H3,(H,23,25)/b24-11+.
What are the key properties of 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 410.89 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-[1-(2-amino-4-chlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 123131600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).