(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one

C14H12ClN3OS — CID 82194220

IUPAC(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
SMILESNc1nc2c(s1)CN(C(=O)/C=C/c1ccccc1Cl)C2
InChIInChI=1S/C14H12ClN3OS/c15-10-4-2-1-3-9(10)5-6-13(19)18-7-11-12(8-18)20-14(16)17-11/h1-6H,7-8H2,(H2,16,17)/b6-5+
InChIKeyIJVLIKKTAAUDIU-AATRIKPKSA-N
MW305.79 g/mol
LogP2.93
Rot. Bonds2

About (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one

(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 82194220) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID82194220
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
SMILESNc1nc2c(s1)CN(C(=O)/C=C/c1ccccc1Cl)C2
InChIInChI=1S/C14H12ClN3OS/c15-10-4-2-1-3-9(10)5-6-13(19)18-7-11-12(8-18)20-14(16)17-11/h1-6H,7-8H2,(H2,16,17)/b6-5+
InChIKeyIJVLIKKTAAUDIU-AATRIKPKSA-N
XLogP2.93
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 90501222
(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-(4-chlorophenyl)methanone
CID 82194162
(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501861
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 7539247
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2-methoxyphenoxy)ethanone
CID 82194170
(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763829
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
3-(2-chlorophenyl)-1-[4-(1,2,5-thiadiazol-3-yloxy)piperidin-1-yl]prop-2-en-1-one
CID 171137353

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one (CID 82194220) is (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one is Nc1nc2c(s1)CN(C(=O)/C=C/c1ccccc1Cl)C2.
What is the InChIKey of (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is IJVLIKKTAAUDIU-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-10-4-2-1-3-9(10)5-6-13(19)18-7-11-12(8-18)20-14(16)17-11/h1-6H,7-8H2,(H2,16,17)/b6-5+.
What are the key properties of (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 305.79 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 82194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).