N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide

C17H16ClN3O3S — CID 9030054

IUPACN-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESC#CCOc1c(Cl)cc(/C=N\NC(=O)Cc2nc(C)cs2)cc1OC
InChIInChI=1S/C17H16ClN3O3S/c1-4-5-24-17-13(18)6-12(7-14(17)23-3)9-19-21-15(22)8-16-20-11(2)10-25-16/h1,6-7,9-10H,5,8H2,2-3H3,(H,21,22)/b19-9-
InChIKeyKTLHJWMWJQQORO-OCKHKDLRSA-N
MW377.85 g/mol
LogP2.82
Rot. Bonds7

About N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide

N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 9030054) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID9030054
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESC#CCOc1c(Cl)cc(/C=N\NC(=O)Cc2nc(C)cs2)cc1OC
InChIInChI=1S/C17H16ClN3O3S/c1-4-5-24-17-13(18)6-12(7-14(17)23-3)9-19-21-15(22)8-16-20-11(2)10-25-16/h1,6-7,9-10H,5,8H2,2-3H3,(H,21,22)/b19-9-
InChIKeyKTLHJWMWJQQORO-OCKHKDLRSA-N
XLogP2.82
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029863
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 3670628
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 2451408
[2-methoxy-4-[(Z)-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 9029686
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463801
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029913
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212443
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029239

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 9030054) is N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide is C#CCOc1c(Cl)cc(/C=N\NC(=O)Cc2nc(C)cs2)cc1OC.
What is the InChIKey of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is KTLHJWMWJQQORO-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-4-5-24-17-13(18)6-12(7-14(17)23-3)9-19-21-15(22)8-16-20-11(2)10-25-16/h1,6-7,9-10H,5,8H2,2-3H3,(H,21,22)/b19-9-.
What are the key properties of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 377.85 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 9030054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).