(E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C17H18N2O3S — CID 146205566

IUPAC(E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESC/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H18N2O3S/c1-10(8-11-6-7-13(20)14(21)9-11)16(22)19-17-18-12-4-2-3-5-15(12)23-17/h6-9,20-21H,2-5H2,1H3,(H,18,19,22)/b10-8+
InChIKeyWUUBBQVBURIOJB-CSKARUKUSA-N
MW330.41 g/mol
LogP3.48
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 146205566) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID146205566
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESC/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H18N2O3S/c1-10(8-11-6-7-13(20)14(21)9-11)16(22)19-17-18-12-4-2-3-5-15(12)23-17/h6-9,20-21H,2-5H2,1H3,(H,18,19,22)/b10-8+
InChIKeyWUUBBQVBURIOJB-CSKARUKUSA-N
XLogP3.48
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
4-bromo-2-hydroxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 63526621
5-fluoro-2-hydroxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 79883380
2-hydroxy-5-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60709611
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 6525557
4,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-2-carboxamide
CID 146080268
2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 116677453
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 17191257
methyl N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)carbamate
CID 115571632
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112807865
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3568930
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 146205566) is (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is WUUBBQVBURIOJB-CSKARUKUSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10(8-11-6-7-13(20)14(21)9-11)16(22)19-17-18-12-4-2-3-5-15(12)23-17/h6-9,20-21H,2-5H2,1H3,(H,18,19,22)/b10-8+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 330.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 146205566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).