(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C24H21NO3S — CID 7231881

IUPAC(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1
InChIInChI=1S/C24H21NO3S/c1-15(2)27-18-10-8-17(9-11-18)23(26)19(14-22-16(3)12-13-29-22)24-25-20-6-4-5-7-21(20)28-24/h4-15H,1-3H3/b19-14+
InChIKeyCCKUDAZHDOXCHD-XMHGGMMESA-N
MW403.50 g/mol
LogP6.41
Rot. Bonds6

About (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 7231881) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID7231881
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1
InChIInChI=1S/C24H21NO3S/c1-15(2)27-18-10-8-17(9-11-18)23(26)19(14-22-16(3)12-13-29-22)24-25-20-6-4-5-7-21(20)28-24/h4-15H,1-3H3/b19-14+
InChIKeyCCKUDAZHDOXCHD-XMHGGMMESA-N
XLogP6.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 7231881) is (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is Cc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is CCKUDAZHDOXCHD-XMHGGMMESA-N. The full InChI is InChI=1S/C24H21NO3S/c1-15(2)27-18-10-8-17(9-11-18)23(26)19(14-22-16(3)12-13-29-22)24-25-20-6-4-5-7-21(20)28-24/h4-15H,1-3H3/b19-14+.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 403.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7231881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).