(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C19H20N2O4S — CID 139237555

IUPAC(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/NC(CO)(CO)CO)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C19H20N2O4S/c22-10-19(11-23,12-24)20-8-7-16(25)13-5-6-18-15(9-13)21-14-3-1-2-4-17(14)26-18/h1-9,20-24H,10-12H2/b8-7+
InChIKeyAITGIZNHQJBKQT-BQYQJAHWSA-N
MW372.45 g/mol
LogP1.90
Rot. Bonds7

About (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 139237555) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID139237555
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/NC(CO)(CO)CO)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C19H20N2O4S/c22-10-19(11-23,12-24)20-8-7-16(25)13-5-6-18-15(9-13)21-14-3-1-2-4-17(14)26-18/h1-9,20-24H,10-12H2/b8-7+
InChIKeyAITGIZNHQJBKQT-BQYQJAHWSA-N
XLogP1.90
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 172638878
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544580
2-amino-1-(10H-phenothiazin-2-yl)ethanone
CID 170860269
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 6065755
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 9074069
10H-phenothiazine-3-carboxamide
CID 153418714

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 139237555) is (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is O=C(/C=C/NC(CO)(CO)CO)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is AITGIZNHQJBKQT-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-10-19(11-23,12-24)20-8-7-16(25)13-5-6-18-15(9-13)21-14-3-1-2-4-17(14)26-18/h1-9,20-24H,10-12H2/b8-7+.
What are the key properties of (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 372.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 139237555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).