[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate

C15H14ClN3O4S — CID 151113333

IUPAC[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CSC(c2cc3cc(CCl)cc([N+](=O)[O-])c3[nH]2)=N1
InChIInChI=1S/C15H14ClN3O4S/c1-8(20)23-6-11-7-24-15(17-11)12-4-10-2-9(5-16)3-13(19(21)22)14(10)18-12/h2-4,11,18H,5-7H2,1H3/t11-/m1/s1
InChIKeyMQPVQVCQXAOBCF-LLVKDONJSA-N
MW367.81 g/mol
LogP3.24
Rot. Bonds5

About [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate

[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate (PubChem CID 151113333) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
PubChem CID151113333
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Name[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CSC(c2cc3cc(CCl)cc([N+](=O)[O-])c3[nH]2)=N1
InChIInChI=1S/C15H14ClN3O4S/c1-8(20)23-6-11-7-24-15(17-11)12-4-10-2-9(5-16)3-13(19(21)22)14(10)18-12/h2-4,11,18H,5-7H2,1H3/t11-/m1/s1
InChIKeyMQPVQVCQXAOBCF-LLVKDONJSA-N
XLogP3.24
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
CID 59542988
[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
CID 59543117
ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
CID 68635494
(7-nitro-2-piperidin-4-yl-1H-indol-5-yl)methanol
CID 141443280
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100
[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
CID 174722130
(3,4-dinitrophenyl)methyl acetate
CID 152629976
2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
CID 167454819
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate (CID 151113333) is [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate is CC(=O)OC[C@@H]1CSC(c2cc3cc(CCl)cc([N+](=O)[O-])c3[nH]2)=N1.
What is the InChIKey of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is MQPVQVCQXAOBCF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c1-8(20)23-6-11-7-24-15(17-11)12-4-10-2-9(5-16)3-13(19(21)22)14(10)18-12/h2-4,11,18H,5-7H2,1H3/t11-/m1/s1.
What are the key properties of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 367.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 151113333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).