2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline

C15H17IN2S — CID 90864127

IUPAC2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline
SMILESCN(C)c1ccc(-c2nc3c(s2)CCCC3)cc1I
InChIInChI=1S/C15H17IN2S/c1-18(2)13-8-7-10(9-11(13)16)15-17-12-5-3-4-6-14(12)19-15/h7-9H,3-6H2,1-2H3
InChIKeyPSWMXCGZQXOPDM-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.36
Rot. Bonds2

About 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline

2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline (PubChem CID 90864127) has the molecular formula C15H17IN2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline
PubChem CID90864127
Molecular FormulaC15H17IN2S
Molecular Weight384.29 g/mol
Exact Mass384.02
IUPAC Name2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline
SMILESCN(C)c1ccc(-c2nc3c(s2)CCCC3)cc1I
InChIInChI=1S/C15H17IN2S/c1-18(2)13-8-7-10(9-11(13)16)15-17-12-5-3-4-6-14(12)19-15/h7-9H,3-6H2,1-2H3
InChIKeyPSWMXCGZQXOPDM-UHFFFAOYSA-N
XLogP4.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline (CID 90864127) is 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline is CN(C)c1ccc(-c2nc3c(s2)CCCC3)cc1I.
What is the InChIKey of 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is PSWMXCGZQXOPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2S/c1-18(2)13-8-7-10(9-11(13)16)15-17-12-5-3-4-6-14(12)19-15/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline?
2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 384.29 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 90864127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).