N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine

C33H20N6OS — CID 141099358

IUPACN-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine
SMILESc1ccc2[nH]c(N(c3nc4ccccc4s3)c3c(-c4nc5ccccc5o4)ccc4c3[nH]c3ccccc34)nc2c1
InChIInChI=1S/C33H20N6OS/c1-2-10-22-19(9-1)20-17-18-21(31-35-25-13-5-7-15-27(25)40-31)30(29(20)34-22)39(32-36-23-11-3-4-12-24(23)37-32)33-38-26-14-6-8-16-28(26)41-33/h1-18,34H,(H,36,37)
InChIKeyIFYMDELVRSRAPX-UHFFFAOYSA-N
MW548.63 g/mol
LogP9.09
Rot. Bonds4

About N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine

N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine (PubChem CID 141099358) has the molecular formula C33H20N6OS and a molecular weight of 548.63 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine
PubChem CID141099358
Molecular FormulaC33H20N6OS
Molecular Weight548.63 g/mol
Exact Mass548.14
IUPAC NameN-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine
SMILESc1ccc2[nH]c(N(c3nc4ccccc4s3)c3c(-c4nc5ccccc5o4)ccc4c3[nH]c3ccccc34)nc2c1
InChIInChI=1S/C33H20N6OS/c1-2-10-22-19(9-1)20-17-18-21(31-35-25-13-5-7-15-27(25)40-31)30(29(20)34-22)39(32-36-23-11-3-4-12-24(23)37-32)33-38-26-14-6-8-16-28(26)41-33/h1-18,34H,(H,36,37)
InChIKeyIFYMDELVRSRAPX-UHFFFAOYSA-N
XLogP9.09
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
2-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[2-[3-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 89561360
5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 126703143
2-(3H-benzimidazol-5-yl)-5-(1,3-benzothiazol-2-yl)-1,3-benzoxazole
CID 129206911
2-[8-[12-(1,3-Benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 130369561
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 130453317
2-(3H-benzimidazol-5-yl)-6-(1,3-benzothiazol-2-yl)-1,3-benzoxazole
CID 132103413
4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole
CID 134314966
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[4-(1,3-Benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole
CID 139533388

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine (CID 141099358) is N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine is c1ccc2[nH]c(N(c3nc4ccccc4s3)c3c(-c4nc5ccccc5o4)ccc4c3[nH]c3ccccc34)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine?
The InChIKey is IFYMDELVRSRAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N6OS/c1-2-10-22-19(9-1)20-17-18-21(31-35-25-13-5-7-15-27(25)40-31)30(29(20)34-22)39(32-36-23-11-3-4-12-24(23)37-32)33-38-26-14-6-8-16-28(26)41-33/h1-18,34H,(H,36,37).
What are the key properties of N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine?
N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine has a molecular weight of 548.63 g/mol, XLogP of 9.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-N-[2-(1,3-benzoxazol-2-yl)-9H-carbazol-1-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141099358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).