1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea

C26H18Cl2N4O2S — CID 155806670

IUPAC1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H18Cl2N4O2S/c27-21-14-9-18(15-22(21)28)30-25(33)29-16-5-10-19(11-6-16)34-20-12-7-17(8-13-20)31-26-32-23-3-1-2-4-24(23)35-26/h1-15H,(H,31,32)(H2,29,30,33)
InChIKeyMZIDKVMXXPRAOT-UHFFFAOYSA-N
MW521.43 g/mol
LogP8.78
Rot. Bonds6

About 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea

1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 155806670) has the molecular formula C26H18Cl2N4O2S and a molecular weight of 521.43 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID155806670
Molecular FormulaC26H18Cl2N4O2S
Molecular Weight521.43 g/mol
Exact Mass520.05
IUPAC Name1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H18Cl2N4O2S/c27-21-14-9-18(15-22(21)28)30-25(33)29-16-5-10-19(11-6-16)34-20-12-7-17(8-13-20)31-26-32-23-3-1-2-4-24(23)35-26/h1-15H,(H,31,32)(H2,29,30,33)
InChIKeyMZIDKVMXXPRAOT-UHFFFAOYSA-N
XLogP8.78
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
2-[1,3-benzothiazol-2-ylcarbamoyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 30260232
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222667
N-[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325782
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395553
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea
CID 24760834
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea (CID 155806670) is 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is MZIDKVMXXPRAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N4O2S/c27-21-14-9-18(15-22(21)28)30-25(33)29-16-5-10-19(11-6-16)34-20-12-7-17(8-13-20)31-26-32-23-3-1-2-4-24(23)35-26/h1-15H,(H,31,32)(H2,29,30,33).
What are the key properties of 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea?
1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 521.43 g/mol, XLogP of 8.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 155806670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).