3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea

C27H26Cl2N6O3S — CID 162383180

IUPAC3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C27H26Cl2N6O3S/c28-18-1-5-20(6-2-18)30-25(36)33-26-32-23-10-9-22(17-24(23)39-26)35(12-11-34-13-15-38-16-14-34)27(37)31-21-7-3-19(29)4-8-21/h1-10,17H,11-16H2,(H,31,37)(H2,30,32,33,36)
InChIKeyCPQCLGGPYLETEY-UHFFFAOYSA-N
MW585.52 g/mol
LogP6.62
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea

3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 162383180) has the molecular formula C27H26Cl2N6O3S and a molecular weight of 585.52 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID162383180
Molecular FormulaC27H26Cl2N6O3S
Molecular Weight585.52 g/mol
Exact Mass584.12
IUPAC Name3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C27H26Cl2N6O3S/c28-18-1-5-20(6-2-18)30-25(36)33-26-32-23-10-9-22(17-24(23)39-26)35(12-11-34-13-15-38-16-14-34)27(37)31-21-7-3-19(29)4-8-21/h1-10,17H,11-16H2,(H,31,37)(H2,30,32,33,36)
InChIKeyCPQCLGGPYLETEY-UHFFFAOYSA-N
XLogP6.62
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea (CID 162383180) is 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is CPQCLGGPYLETEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O3S/c28-18-1-5-20(6-2-18)30-25(36)33-26-32-23-10-9-22(17-24(23)39-26)35(12-11-34-13-15-38-16-14-34)27(37)31-21-7-3-19(29)4-8-21/h1-10,17H,11-16H2,(H,31,37)(H2,30,32,33,36).
What are the key properties of 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea?
3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 585.52 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-[(4-chlorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 162383180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).