(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide

C21H15N5O2S2 — CID 169223167

IUPAC(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(N)=O)c2ccc(-c3cccc4ncsc34)cc2)cs1
InChIInChI=1S/C21H15N5O2S2/c1-2-17-24-16(10-29-17)25-21(28)26-18(20(22)27)13-8-6-12(7-9-13)14-4-3-5-15-19(14)30-11-23-15/h1,3-11,18H,(H2,22,27)(H2,25,26,28)/t18-/m1/s1
InChIKeyDTRXCSOOQCMVRY-GOSISDBHSA-N
MW433.52 g/mol
LogP3.75
Rot. Bonds5

About (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide

(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide (PubChem CID 169223167) has the molecular formula C21H15N5O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
PubChem CID169223167
Molecular FormulaC21H15N5O2S2
Molecular Weight433.52 g/mol
Exact Mass433.07
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(N)=O)c2ccc(-c3cccc4ncsc34)cc2)cs1
InChIInChI=1S/C21H15N5O2S2/c1-2-17-24-16(10-29-17)25-21(28)26-18(20(22)27)13-8-6-12(7-9-13)14-4-3-5-15-19(14)30-11-23-15/h1,3-11,18H,(H2,22,27)(H2,25,26,28)/t18-/m1/s1
InChIKeyDTRXCSOOQCMVRY-GOSISDBHSA-N
XLogP3.75
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
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]ethyl] N-methylcarbamate
CID 171400986
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
CID 167101757
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
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
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
CID 174219610
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile
CID 169223143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide (CID 169223167) is (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide is C#Cc1nc(NC(=O)N[C@@H](C(N)=O)c2ccc(-c3cccc4ncsc34)cc2)cs1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
The InChIKey is DTRXCSOOQCMVRY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H15N5O2S2/c1-2-17-24-16(10-29-17)25-21(28)26-18(20(22)27)13-8-6-12(7-9-13)14-4-3-5-15-19(14)30-11-23-15/h1,3-11,18H,(H2,22,27)(H2,25,26,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide has a molecular weight of 433.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide is sourced from PubChem (CID 169223167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).