6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one

C15H15ClN2O2S — CID 103400841

IUPAC6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCCNC(c1ccc2[nH]c(=O)oc2c1)c1scc(C)c1Cl
InChIInChI=1S/C15H15ClN2O2S/c1-3-17-13(14-12(16)8(2)7-21-14)9-4-5-10-11(6-9)20-15(19)18-10/h4-7,13,17H,3H2,1-2H3,(H,18,19)
InChIKeyKPINIACXXTZXLY-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.84
Rot. Bonds4

About 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one

6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 103400841) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID103400841
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCCNC(c1ccc2[nH]c(=O)oc2c1)c1scc(C)c1Cl
InChIInChI=1S/C15H15ClN2O2S/c1-3-17-13(14-12(16)8(2)7-21-14)9-4-5-10-11(6-9)20-15(19)18-10/h4-7,13,17H,3H2,1-2H3,(H,18,19)
InChIKeyKPINIACXXTZXLY-UHFFFAOYSA-N
XLogP3.84
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103400805
6-[ethylamino-(2-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43492593
6-[ethylamino(thiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43492554
6-[ethylamino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114820019
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826
5-[(3-chloro-4-methylthiophen-2-yl)-(methylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103400685
N-[1-benzofuran-2-yl-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103407408
N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103406913
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 80643902

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 103400841) is 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one is CCNC(c1ccc2[nH]c(=O)oc2c1)c1scc(C)c1Cl.
What is the InChIKey of 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KPINIACXXTZXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-3-17-13(14-12(16)8(2)7-21-14)9-4-5-10-11(6-9)20-15(19)18-10/h4-7,13,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one?
6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 322.82 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 103400841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).