1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine

C48H36N8O3S3 — CID 68653242

IUPAC1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine
SMILESc1ccc2oc(CN(Cc3nc4ccccc4o3)Cc3nc4ccccc4o3)nc2c1.c1ccc2sc(CN(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C24H18N4O3.C24H18N4S3/c2*1-4-10-19-16(7-1)25-22(29-19)13-28(14-23-26-17-8-2-5-11-20(17)30-23)15-24-27-18-9-3-6-12-21(18)31-24/h2*1-12H,13-15H2
InChIKeyCRWKKXSPSVWKHW-UHFFFAOYSA-N
MW869.07 g/mol
LogP12.03
Rot. Bonds12

About 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine

1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine (PubChem CID 68653242) has the molecular formula C48H36N8O3S3 and a molecular weight of 869.07 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine
PubChem CID68653242
Molecular FormulaC48H36N8O3S3
Molecular Weight869.07 g/mol
Exact Mass868.21
IUPAC Name1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine
SMILESc1ccc2oc(CN(Cc3nc4ccccc4o3)Cc3nc4ccccc4o3)nc2c1.c1ccc2sc(CN(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C24H18N4O3.C24H18N4S3/c2*1-4-10-19-16(7-1)25-22(29-19)13-28(14-23-26-17-8-2-5-11-20(17)30-23)15-24-27-18-9-3-6-12-21(18)31-24/h2*1-12H,13-15H2
InChIKeyCRWKKXSPSVWKHW-UHFFFAOYSA-N
XLogP12.03
TPSA123.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine (CID 68653242) is 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine is c1ccc2oc(CN(Cc3nc4ccccc4o3)Cc3nc4ccccc4o3)nc2c1.c1ccc2sc(CN(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine?
The InChIKey is CRWKKXSPSVWKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3.C24H18N4S3/c2*1-4-10-19-16(7-1)25-22(29-19)13-28(14-23-26-17-8-2-5-11-20(17)30-23)15-24-27-18-9-3-6-12-21(18)31-24/h2*1-12H,13-15H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine?
1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine has a molecular weight of 869.07 g/mol, XLogP of 12.03, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine;1-(1,3-benzoxazol-2-yl)-N,N-bis(1,3-benzoxazol-2-ylmethyl)methanamine is sourced from PubChem (CID 68653242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).