(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride

C13H14ClN3O4 — CID 45267339

IUPAC(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride
SMILESCC(=O)NCC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIInChI=1S/C13H14ClN3O4/c1-8(18)15-6-9(19)7-20-17-12(14)13-16-10-4-2-3-5-11(10)21-13/h2-5,9,19H,6-7H2,1H3,(H,15,18)/b17-12-
InChIKeyGSWSISZNXYDPHB-ATVHPVEESA-N
MW311.73 g/mol
LogP1.24
Rot. Bonds6

About (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride

(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride (PubChem CID 45267339) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride.

Molecular Properties

Compound Name(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride
PubChem CID45267339
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride
SMILESCC(=O)NCC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIInChI=1S/C13H14ClN3O4/c1-8(18)15-6-9(19)7-20-17-12(14)13-16-10-4-2-3-5-11(10)21-13/h2-5,9,19H,6-7H2,1H3,(H,15,18)/b17-12-
InChIKeyGSWSISZNXYDPHB-ATVHPVEESA-N
XLogP1.24
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride
CID 45271573
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
CID 89207810
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
CID 69484464
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 90652781

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride?
The IUPAC name of (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride (CID 45267339) is (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride.
What is the SMILES notation for (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride?
The canonical SMILES for (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride is CC(=O)NCC(O)CO/N=C(\Cl)c1nc2ccccc2o1.
What is the InChIKey of (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride?
The InChIKey is GSWSISZNXYDPHB-ATVHPVEESA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-8(18)15-6-9(19)7-20-17-12(14)13-16-10-4-2-3-5-11(10)21-13/h2-5,9,19H,6-7H2,1H3,(H,15,18)/b17-12-.
What are the key properties of (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride?
(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride has a molecular weight of 311.73 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride is sourced from PubChem (CID 45267339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).