1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C19H13N5OS2 — CID 169223231

IUPAC1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4ncsc34)cn2)cs1
InChIInChI=1S/C19H13N5OS2/c1-2-17-23-16(10-26-17)24-19(25)21-9-13-7-6-12(8-20-13)14-4-3-5-15-18(14)27-11-22-15/h1,3-8,10-11H,9H2,(H2,21,24,25)
InChIKeyHTVBVFSJUJJDTF-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.12
Rot. Bonds4

About 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223231) has the molecular formula C19H13N5OS2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223231
Molecular FormulaC19H13N5OS2
Molecular Weight391.48 g/mol
Exact Mass391.06
IUPAC Name1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4ncsc34)cn2)cs1
InChIInChI=1S/C19H13N5OS2/c1-2-17-23-16(10-26-17)24-19(25)21-9-13-7-6-12(8-20-13)14-4-3-5-15-18(14)27-11-22-15/h1,3-8,10-11H,9H2,(H2,21,24,25)
InChIKeyHTVBVFSJUJJDTF-UHFFFAOYSA-N
XLogP4.12
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide
CID 167101825
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
CID 167101757
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
CID 175604052
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-[1-[3-chloro-4-(4-oxo-3H-quinazolin-5-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219559

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223231) is 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4ncsc34)cn2)cs1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is HTVBVFSJUJJDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS2/c1-2-17-23-16(10-26-17)24-19(25)21-9-13-7-6-12(8-20-13)14-4-3-5-15-18(14)27-11-22-15/h1,3-8,10-11H,9H2,(H2,21,24,25).
What are the key properties of 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 391.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).