[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate

C18H15ClN4O3S — CID 168627500

IUPAC[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
SMILESCOc1cc(C=NNc2nc(N)cs2)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C18H15ClN4O3S/c1-25-14-8-11(9-21-23-18-22-15(20)10-27-18)7-13(19)16(14)26-17(24)12-5-3-2-4-6-12/h2-10H,20H2,1H3,(H,22,23)
InChIKeyUCUVRSMEHJTHHT-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.05
Rot. Bonds6

About [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate

[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate (PubChem CID 168627500) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
PubChem CID168627500
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
SMILESCOc1cc(C=NNc2nc(N)cs2)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C18H15ClN4O3S/c1-25-14-8-11(9-21-23-18-22-15(20)10-27-18)7-13(19)16(14)26-17(24)12-5-3-2-4-6-12/h2-10H,20H2,1H3,(H,22,23)
InChIKeyUCUVRSMEHJTHHT-UHFFFAOYSA-N
XLogP4.05
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 168627267
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625814
2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627027
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627506
[2-chloro-6-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3321219
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
methyl 3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methylbenzoate
CID 168627986
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578469

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
The IUPAC name of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate (CID 168627500) is [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
The canonical SMILES for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate is COc1cc(C=NNc2nc(N)cs2)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
The InChIKey is UCUVRSMEHJTHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-25-14-8-11(9-21-23-18-22-15(20)10-27-18)7-13(19)16(14)26-17(24)12-5-3-2-4-6-12/h2-10H,20H2,1H3,(H,22,23).
What are the key properties of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate has a molecular weight of 402.86 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate is sourced from PubChem (CID 168627500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).