1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone

C19H17ClN2O3S — CID 168582594

IUPAC1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(NCc2cnc(Cl)s2)c1O
InChIInChI=1S/C19H17ClN2O3S/c1-12(23)15-7-8-16(25-11-13-5-3-2-4-6-13)17(18(15)24)21-9-14-10-22-19(20)26-14/h2-8,10,21,24H,9,11H2,1H3
InChIKeySWTDCNCKYFKZDW-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.90
Rot. Bonds7

About 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone

1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone (PubChem CID 168582594) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
PubChem CID168582594
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(NCc2cnc(Cl)s2)c1O
InChIInChI=1S/C19H17ClN2O3S/c1-12(23)15-7-8-16(25-11-13-5-3-2-4-6-13)17(18(15)24)21-9-14-10-22-19(20)26-14/h2-8,10,21,24H,9,11H2,1H3
InChIKeySWTDCNCKYFKZDW-UHFFFAOYSA-N
XLogP4.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 168638947
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
CID 168582778
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone (CID 168582594) is 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone is CC(=O)c1ccc(OCc2ccccc2)c(NCc2cnc(Cl)s2)c1O.
What is the InChIKey of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The InChIKey is SWTDCNCKYFKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-12(23)15-7-8-16(25-11-13-5-3-2-4-6-13)17(18(15)24)21-9-14-10-22-19(20)26-14/h2-8,10,21,24H,9,11H2,1H3.
What are the key properties of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone has a molecular weight of 388.88 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 168582594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).