1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid

C21H22N2O3S — CID 156863377

IUPAC1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid
SMILESCNCc1nc2ccccc2s1.O=CC1(CC(=O)O)Cc2ccccc2C1
InChIInChI=1S/C12H12O3.C9H10N2S/c13-8-12(7-11(14)15)5-9-3-1-2-4-10(9)6-12;1-10-6-9-11-7-4-2-3-5-8(7)12-9/h1-4,8H,5-7H2,(H,14,15);2-5,10H,6H2,1H3
InChIKeyBEAUZUVUXFFQQN-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.46
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid

1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid (PubChem CID 156863377) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid
PubChem CID156863377
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid
SMILESCNCc1nc2ccccc2s1.O=CC1(CC(=O)O)Cc2ccccc2C1
InChIInChI=1S/C12H12O3.C9H10N2S/c13-8-12(7-11(14)15)5-9-3-1-2-4-10(9)6-12;1-10-6-9-11-7-4-2-3-5-8(7)12-9/h1-4,8H,5-7H2,(H,14,15);2-5,10H,6H2,1H3
InChIKeyBEAUZUVUXFFQQN-UHFFFAOYSA-N
XLogP3.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 31101367
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid (CID 156863377) is 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid is CNCc1nc2ccccc2s1.O=CC1(CC(=O)O)Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid?
The InChIKey is BEAUZUVUXFFQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3.C9H10N2S/c13-8-12(7-11(14)15)5-9-3-1-2-4-10(9)6-12;1-10-6-9-11-7-4-2-3-5-8(7)12-9/h1-4,8H,5-7H2,(H,14,15);2-5,10H,6H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid?
1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid has a molecular weight of 382.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid is sourced from PubChem (CID 156863377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).