1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one

C24H29Cl2N3O2S2 — CID 158403203

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(C)(C)c1cnc(CSc2cnc(CC(=O)Cc3ccc(N(CCCl)CCCl)cc3)s2)o1
InChIInChI=1S/C24H29Cl2N3O2S2/c1-24(2,3)20-14-27-21(31-20)16-32-23-15-28-22(33-23)13-19(30)12-17-4-6-18(7-5-17)29(10-8-25)11-9-26/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyGYIXHSVXEWAUGS-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.36
Rot. Bonds12

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 158403203) has the molecular formula C24H29Cl2N3O2S2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID158403203
Molecular FormulaC24H29Cl2N3O2S2
Molecular Weight526.56 g/mol
Exact Mass525.11
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(C)(C)c1cnc(CSc2cnc(CC(=O)Cc3ccc(N(CCCl)CCCl)cc3)s2)o1
InChIInChI=1S/C24H29Cl2N3O2S2/c1-24(2,3)20-14-27-21(31-20)16-32-23-15-28-22(33-23)13-19(30)12-17-4-6-18(7-5-17)29(10-8-25)11-9-26/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyGYIXHSVXEWAUGS-UHFFFAOYSA-N
XLogP6.36
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one (CID 158403203) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one is CC(C)(C)c1cnc(CSc2cnc(CC(=O)Cc3ccc(N(CCCl)CCCl)cc3)s2)o1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is GYIXHSVXEWAUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2S2/c1-24(2,3)20-14-27-21(31-20)16-32-23-15-28-22(33-23)13-19(30)12-17-4-6-18(7-5-17)29(10-8-25)11-9-26/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 526.56 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 158403203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).