methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate

C16H11ClN2O5S — CID 58659587

IUPACmethyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate
SMILESCOC(=O)Cc1nc(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cs1
InChIInChI=1S/C16H11ClN2O5S/c1-23-16(20)7-15-18-12(8-25-15)14-5-4-13(24-14)10-3-2-9(19(21)22)6-11(10)17/h2-6,8H,7H2,1H3
InChIKeyZJHAEPCSYRTBII-UHFFFAOYSA-N
MW378.79 g/mol
LogP4.35
Rot. Bonds5

About methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate

methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate (PubChem CID 58659587) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate
PubChem CID58659587
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Namemethyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate
SMILESCOC(=O)Cc1nc(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cs1
InChIInChI=1S/C16H11ClN2O5S/c1-23-16(20)7-15-18-12(8-25-15)14-5-4-13(24-14)10-3-2-9(19(21)22)6-11(10)17/h2-6,8H,7H2,1H3
InChIKeyZJHAEPCSYRTBII-UHFFFAOYSA-N
XLogP4.35
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029572
5-(2-chloro-4-nitrophenyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 1307127
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568937
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
5-(2-chloro-4-nitrophenyl)-N'-(4-ethylbenzoyl)furan-2-carbohydrazide
CID 9088085
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1424128
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568941
[5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 8949689
5-(2-chloro-4-nitrophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate?
The IUPAC name of methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate (CID 58659587) is methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate is COC(=O)Cc1nc(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cs1.
What is the InChIKey of methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate?
The InChIKey is ZJHAEPCSYRTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c1-23-16(20)7-15-18-12(8-25-15)14-5-4-13(24-14)10-3-2-9(19(21)22)6-11(10)17/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate?
methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate has a molecular weight of 378.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 58659587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).