[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone

C19H17NO4S — CID 118216244

IUPAC[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(CO)c1OC
InChIInChI=1S/C19H17NO4S/c1-23-16-9-13(8-14(10-21)18(16)24-2)17(22)15-11-25-19(20-15)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3
InChIKeyXMPDTWWSRVJXPD-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.55
Rot. Bonds6

About [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone

[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 118216244) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID118216244
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(CO)c1OC
InChIInChI=1S/C19H17NO4S/c1-23-16-9-13(8-14(10-21)18(16)24-2)17(22)15-11-25-19(20-15)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3
InChIKeyXMPDTWWSRVJXPD-UHFFFAOYSA-N
XLogP3.55
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(NZ)-N-[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
CID 53364194
2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid
CID 175108437
(2-anilino-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 53364342
2-methoxy-1-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 130375597
N'-(4-ethoxy-3-methoxybenzoyl)-2-phenyl-1,3-thiazole-4-carbohydrazide
CID 55438760
(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842
(6-phenylpyrimidin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364049
(3-phenyl-1,2,4-oxadiazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 127036065
N-(4,5-dimethoxy-2-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51205352
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39158618
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 118216244) is [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone is COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(CO)c1OC.
What is the InChIKey of [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is XMPDTWWSRVJXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-23-16-9-13(8-14(10-21)18(16)24-2)17(22)15-11-25-19(20-15)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 355.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118216244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).