[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate

C24H24ClNO7S2 — CID 123196042

IUPAC[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OCC1OC(c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)C(O)C(O)C1O
InChIInChI=1S/C24H24ClNO7S2/c1-2-6-31-24(30)32-11-17-20(27)21(28)22(29)23(33-17)13-3-4-16(25)15(8-13)9-19-26-10-18(35-19)14-5-7-34-12-14/h2-5,7-8,10,12,17,20-23,27-29H,1,6,9,11H2
InChIKeyCYJOIDSSAPWJFN-UHFFFAOYSA-N
MW538.04 g/mol
LogP3.98
Rot. Bonds8

About [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate

[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate (PubChem CID 123196042) has the molecular formula C24H24ClNO7S2 and a molecular weight of 538.04 g/mol. Its IUPAC name is [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate.

Molecular Properties

Compound Name[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate
PubChem CID123196042
Molecular FormulaC24H24ClNO7S2
Molecular Weight538.04 g/mol
Exact Mass537.07
IUPAC Name[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OCC1OC(c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)C(O)C(O)C1O
InChIInChI=1S/C24H24ClNO7S2/c1-2-6-31-24(30)32-11-17-20(27)21(28)22(29)23(33-17)13-3-4-16(25)15(8-13)9-19-26-10-18(35-19)14-5-7-34-12-14/h2-5,7-8,10,12,17,20-23,27-29H,1,6,9,11H2
InChIKeyCYJOIDSSAPWJFN-UHFFFAOYSA-N
XLogP3.98
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.04
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate?
The IUPAC name of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate (CID 123196042) is [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate.
What is the SMILES notation for [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate?
The canonical SMILES for [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate is C=CCOC(=O)OCC1OC(c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)C(O)C(O)C1O.
What is the InChIKey of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate?
The InChIKey is CYJOIDSSAPWJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO7S2/c1-2-6-31-24(30)32-11-17-20(27)21(28)22(29)23(33-17)13-3-4-16(25)15(8-13)9-19-26-10-18(35-19)14-5-7-34-12-14/h2-5,7-8,10,12,17,20-23,27-29H,1,6,9,11H2.
What are the key properties of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate?
[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate has a molecular weight of 538.04 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate is sourced from PubChem (CID 123196042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).